Research chemical
CAS Number: 53061-07-7
Product details
For laboratory research and professional procurement workflows.
PubChem CID
104397
Exact Mass
319.010363
InChIKey
PMWSHQYEXQSZEJ-UHFFFAOYSA-N
IUPAC Name
4-(5-chloro-2-methyl-1,3-benzothiazol-3-ium-3-yl)butane-1-sulfonate
SMILES String
CC1=[N+](C2=C(S1)C=CC(=C2)Cl)CCCCS(=O)(=O)[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.
benzothiazolium, 5-chloro-2-methyl-3-(4-sulfobutyl)-, inner salt is identified by CAS 53061-07-7, with molecular formula C12H14ClNO3S2, molecular weight 319.8, InChIKey PMWSHQYEXQSZEJ-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
19
H-bond acceptors
4
H-bond donors
0
Rotatable bonds
5
Ring count
2
Aromatic rings
2
Topological polar surface area
61.08 Ų
Computed LogP
2.48
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.
Structural features
benzothiazolium, 5-chloro-2-methyl-3-(4-sulfobutyl)-, inner salt (CAS 53061-07-7) is maintained as a commercial cas reference with formula C12H14ClNO3S2, molecular weight 319. 80 g/mol, PubChem CID 104397.
Sourcing context
Catalog reference for RFQ preparation, supplier confirmation, and research chemical sourcing review.
Research use context
Use this page for CAS identity lookup, internal catalog search, and commercial discovery workflows; structure-derived tags include nitrogen-containing heterocycle, lead-like structure profile, 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.