| CAS Number | 690645-98-8 |
| Catalog Number | AG00FFUA(AGN-PC-0WBQAQ) |
| Chemical Name | 4-[(3-chlorobenzenesulfonamido)methyl]benzoic acid |
| IUPAC Name | 4-[[(3-chlorophenyl)sulfonylamino]methyl]benzoic acid |
| InChI | InChI=1S/C14H12ClNO4S/c15-12-2-1-3-13(8-12)21(19,20)16-9-10-4-6-11(7-5-10)14(17)18/h1-8,16H,9H2,(H,17,18) |
| InChI Key | CTNSYQWHQNQSIT-UHFFFAOYSA-N |
| MDL Number | MFCD04154033 |
| Molecular Formula | C14H12ClNO4S |
| Molecular Weight | 325.7674 |
| SMILES | OC(C1=CC=C(CNS(C2=CC(Cl)=CC=C2)(=O)=O)C=C1)=O |
| Synonyms | 690645-98-8,
4-(3-Chlorophenylsulfonylaminomethyl)benzoic acid,
4-(((3-chlorophenyl)sulfonamido)methyl)benzoic acid,
MFCD04154033,
AC1LGV56,
AQ-750/42501915,
ZINC387295,
AKOS000813209,
MCULE-6505721965,
VU0618384-1,
4-[(3-chlorobenzenesulfonamido)methyl]benzoic acid,
4-[[(3-chlorophenyl)sulfonylamino]methyl]benzoic acid,
Z45512198,
F3394-1126,
CID852336,
4-(([(3-CHLOROPHENYL)SULFONYL]AMINO)METHYL)BENZOIC ACID,
|
| Complexity | 454 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 325.018g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 21 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 325.763g/mol |
| Monoisotopic Mass | 325.018g/mol |
| Rotatable Bond Count | 5 |
| Topological Polar Surface Area | 91.8A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.5 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number