| CAS Number | 94101-69-6 |
| Catalog Number | AG01A7WQ(AGN-PC-02QXJR) |
| Chemical Name | 4-Chloro-3-methanesulfonamidobenzoic acid |
| IUPAC Name | 4-chloro-3-(methanesulfonamido)benzoic acid |
| InChI | InChI=1S/C8H8ClNO4S/c1-15(13,14)10-7-4-5(8(11)12)2-3-6(7)9/h2-4,10H,1H3,(H,11,12) |
| InChI Key | SPCBMHGUHKLVLV-UHFFFAOYSA-N |
| MDL Number | MFCD09808307 |
| Molecular Formula | C8H8ClNO4S |
| Molecular Weight | 249.6714 |
| SMILES | ClC1=C(C=C(C(=O)O)C=C1)NS(=O)(=O)C |
| Synonyms | 4-chloro-3-methanesulfonamidobenzoic acid,
94101-69-6,
AC1Q4GP7,
SCHEMBL3526841,
CTK6H1269,
ZINC19414547,
AKOS000163875,
MCULE-8968044542,
NE36157,
EN300-60024,
Z53825400,
|
| Complexity | 337 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 248.986g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 249.665g/mol |
| Monoisotopic Mass | 248.986g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 91.8A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.6 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number