Research chemical
CAS Number: 1172696-53-5
![4-{[5-(4-Methoxyphenyl)-4-methyl-1,1-dioxido-3-oxoisothiazol-2(3H)-yl]methyl}benzoic acid molecular structure, CAS 1172696-53-5](/structure-images/1172696-53-5.png?v=struct-v2)
Product details
For laboratory research and professional procurement workflows.
PubChem CID
44122773
Exact Mass
387.077658
InChIKey
MOOJLMPFTZZYHX-UHFFFAOYSA-N
IUPAC Name
4-[[5-(4-methoxyphenyl)-4-methyl-1,1,3-trioxo-1,2-thiazol-2-yl]methyl]benzoic acid
SMILES String
COc1ccc(C2=C(C)C(=O)N(Cc3ccc(C(=O)O)cc3)S2(=O)=O)cc1
No physical property values available.
Properties are provided as catalog reference data and may be confirmed through supplier documentation when required.
Catalog navigation
Other public CAS pages in this catalog. These links support navigation across additional intermediates and do not imply equivalence, availability, or shared use.
4-{[5-(4-Methoxyphenyl)-4-methyl-1,1-dioxido-3-oxoisothiazol-2(3H)-yl]methyl}benzoic acid is identified by CAS 1172696-53-5, with molecular formula C19H17NO6S, molecular weight 387.4, InChIKey MOOJLMPFTZZYHX-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
27
H-bond acceptors
7
H-bond donors
1
Rotatable bonds
5
Ring count
3
Aromatic rings
2
Topological polar surface area
100.98 Ų
Computed LogP
2.5
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-Methoxyphenyl)-4-methyl-1,1-dioxido-3-oxoisothiazol-2(3H)-yl]methyl}benzoic acid (CAS 1172696-53-5) is maintained as a cataloged research chemical with formula C19H17NO6S, molecular weight 387. 40 g/mol, PubChem CID 44122773.
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.