Research chemical
5-{[1-Carboxy-3-(methylsulfanyl)propyl]sulfamoyl}-2-methylbenzoic acid
CAS Number: 1009419-81-1
![5-{[1-Carboxy-3-(methylsulfanyl)propyl]sulfamoyl}-2-methylbenzoic acid molecular structure, CAS 1009419-81-1](/structure-images/1009419-81-1.png?v=struct-v3)
Product details
Identity & specification
- Molecular formula
- C13H17NO6S2
- Molecular weight
- 347.4 g/mol
- Product type
- Research-use catalog compound
- Documentation
- COA / SDS available by request
For laboratory research and professional procurement workflows.
Technical identifiers
Show PubChem, InChIKey, IUPAC, and SMILES
PubChem CID
4961690
Exact Mass
347.04973
InChIKey
LYBCLCKCCNIXRW-UHFFFAOYSA-N
IUPAC Name
5-[(1-carboxy-3-methylsulfanylpropyl)sulfamoyl]-2-methylbenzoic acid
SMILES String
CSCCC(NS(=O)(=O)c1ccc(C)c(C(=O)O)c1)C(=O)O
Physical Properties
No physical property values available.
Show more physical data
XLogP
1.4
Properties are provided as catalog reference data and may be confirmed through supplier documentation when required.
Computed Structure Descriptors
Show calculated structure fields
Heavy atom count
22
H-bond acceptors
7
H-bond donors
3
Rotatable bonds
8
Ring count
1
Aromatic rings
1
Topological polar surface area
120.77 Ų
Computed LogP
1.18
Fragment-like structure rule
No
Lead-like structure rule
Yes
Drug-like structure rule
Yes
Structure family
n heterocycle ligand
Precious metal motif
No
Transition metal motif
No
Phosphine ligand motif
No
N-heterocycle motif
Yes
Boronic acid motif
No
Computed structure descriptors generated from molecular structure. These are not experimental physical property values, supplier specifications, SDS data, or bioactivity claims.
Catalog Facts
Structural features
5-{[1-Carboxy-3-(methylsulfanyl)propyl]sulfamoyl}-2-methylbenzoic acid (CAS 1009419-81-1) is an English MolGraph catalog reference, molecular formula C13H17NO6S2 and molecular weight 347. 40 g/mol.
Sourcing context
Catalog reference for RFQ preparation, supplier confirmation, and research chemical sourcing review.
Research use context
Use this page to review identity data, application tags, sourcing readiness, and RFQ context for heterocyclic building-block research, synthetic chemistry workflows, research chemical sourcing.
Documentation needs
Request supplier-issued SDS/COA before handling, storage, shipment, or procurement decisions. Public page content is for research catalog reference and does not replace supplier-issued safety documentation.
Applications & Classification
Biological target reference
ChEMBL reports experimental activity evidence for: Lethal(3)malignant brain tumor-like protein 1 (Homo sapiens) — 2 assays. These records describe research assays and do not establish therapeutic efficacy or clinical use.
Lethal(3)malignant brain tumor-like protein 1
Homo sapiens · SINGLE PROTEIN · 2 qualifying assays · 1 documents · best pChEMBL 5.05
Experimental evidence source: ChEMBL
Safety & Handling
Handling & Storage
- Store in a well-ventilated area.
PPE
First Aid
- Do not give anything to an unconscious person.
- Rinse mouth with water.
Stability / Reactivity
- and reaction activity.
- carbon monoxide, carbon dioxide, nitrogen oxides, sulfur oxides.
Disposal
- The remaining and non-recyclable solution should be handed over to a licensed company for disposal.
- Contact a professional institution with a waste disposal license to handle this substance.
Show additional safety reference fields
Fire Fighting
- Use self-contained breathing apparatus if necessary.
Accidental Release
- Do not generate dust when collecting and disposing.
- Sweep and shovel up.
For supplier-issued SDS, request documentation before handling, storage, shipment, or procurement decisions.
Preliminary Safety Reference
For supplier-issued SDS or COA, submit a documentation request.
Safety Reference / SDS RequestCatalog navigation
Related Catalog Entries
Linked by recorded structural or research relationships, not interchangeable products. Check the exact CAS, specification and availability on the linked product page.
Procurement notes
Sourcing context and documentation notes
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Procurement notes
Sourcing context and documentation notes
MolGraph uses public price and availability evidence as a starting point, then confirms current stock, quotation, COA/SDS, lot specification, lead time, and shipment documentation before final acceptance.
Package and specification
Use the quote panel for visible public options. Additional quantities or specifications can be reviewed by RFQ.
Final lot confirmation
Purity, lot identity, and batch-specific documentation are confirmed before procurement decisions.
Supply documentation
Supplier-issued COA and SDS can be requested before handling, storage, shipment, or procurement decisions.
Quotation review
Final quote depends on quantity, lead time, destination, and supplier confirmation.
Procurement questions
Is CAS 1009419-81-1 in stock?
5-{[1-Carboxy-3-(methylsulfanyl)propyl]sulfamoyl}-2-methylbenzoic acid is in stock. Estimated delivery: 5–9 business days. Submit an RFQ to confirm final price, lot specification, documentation, and destination-specific shipping terms.
How is the final price confirmed?
The page shows a public reference price in the quote panel. Submit an RFQ to confirm current price, quantity breaks, lead time, and destination-specific shipping requirements.
Can MolGraph provide COA or SDS for CAS 1009419-81-1?
Yes. Supplier-issued COA and SDS can be requested during the RFQ workflow. Lot-specific documents depend on supplier and batch confirmation.