Research chemical
CAS Number: 1031650-94-8
![4-{[5-(4-Isopropylphenyl)-4-methyl-1,1-dioxido-3-oxoisothiazol-2(3H)-yl]methyl}benzoic acid molecular structure, CAS 1031650-94-8](/structure-images/1031650-94-8.png?v=struct-v3)
Product details
For laboratory research and professional procurement workflows.
PubChem CID
44122772
Exact Mass
399.114044
InChIKey
HIJMTHJXAITRNI-UHFFFAOYSA-N
IUPAC Name
4-[[4-methyl-1,1,3-trioxo-5-(4-propan-2-ylphenyl)-1,2-thiazol-2-yl]methyl]benzoic acid
SMILES String
CC1=C(c2ccc(C(C)C)cc2)S(=O)(=O)N(Cc2ccc(C(=O)O)cc2)C1=O
No physical property values available.
Properties are provided as catalog reference data and may be confirmed through supplier documentation when required.
Catalog navigation
Linked by recorded structural or research relationships, not interchangeable products. Check the exact CAS, specification and availability on the linked product page.
4-{[5-(4-Isopropylphenyl)-4-methyl-1,1-dioxido-3-oxoisothiazol-2(3H)-yl]methyl}benzoic acid is identified by CAS 1031650-94-8, with molecular formula C21H21NO5S, molecular weight 399.5, InChIKey HIJMTHJXAITRNI-UHFFFAOYSA-N.
Yes. Submit an RFQ and specify COA requirements. Lot-specific COA depends on supplier confirmation.
Yes. Supplier SDS can be requested through the RFQ workflow before handling, storage, shipment, or procurement decisions.
Availability, pack size, lead time, and pricing are confirmed through RFQ.
Submit the CAS number, quantity, purity requirement, and destination country for sourcing review.
Heavy atom count
28
H-bond acceptors
6
H-bond donors
1
Rotatable bonds
5
Ring count
3
Aromatic rings
2
Topological polar surface area
91.75 Ų
Computed LogP
3.61
Fragment-like structure rule
No
Lead-like structure rule
No
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.
Structural features
4-{[5-(4-Isopropylphenyl)-4-methyl-1,1-dioxido-3-oxoisothiazol-2(3H)-yl]methyl}benzoic acid (CAS 1031650-94-8) is maintained as a cataloged research chemical with formula C21H21NO5S, molecular weight 399. 50 g/mol, PubChem CID 44122772.
Sourcing context
Catalog reference for RFQ preparation, supplier confirmation, and research chemical sourcing review.
Research use context
Use this page for identity verification, supplier-aware sourcing review, and RFQ preparation; structure-derived tags include nitrogen-containing heterocycle, drug-like rule profile.
Documentation needs
Review supplier documentation before handling; for research use only.
Safety and handling reference content is available through documentation requests.
For supplier-issued SDS, request documentation before handling, storage, shipment, or procurement decisions.