| CAS Number | 750613-52-6 |
| Catalog Number | AG019GOA |
| Chemical Name | 3-[Benzyl(2-chlorophenyl)sulfamoyl]benzoic acid |
| IUPAC Name | 3-[benzyl-(2-chlorophenyl)sulfamoyl]benzoic acid |
| InChI | InChI=1S/C20H16ClNO4S/c21-18-11-4-5-12-19(18)22(14-15-7-2-1-3-8-15)27(25,26)17-10-6-9-16(13-17)20(23)24/h1-13H,14H2,(H,23,24) |
| InChI Key | MXTUBBUJFYQJBL-UHFFFAOYSA-N |
| MDL Number | MFCD03655869 |
| Molecular Formula | C20H16ClNO4S |
| Molecular Weight | 401.8633 |
| SMILES | OC(C1=CC(S(N(C2=C(Cl)C=CC=C2)CC2=CC=CC=C2)(=O)=O)=CC=C1)=O |
| Synonyms | 3-[benzyl(2-chlorophenyl)sulfamoyl]benzoic acid,
750613-52-6,
3-[Benzyl-(2-chloro-phenyl)-sulfamoyl]-benzoic acid,
3-[benzyl-(2-chlorophenyl)sulfamoyl]benzoic Acid,
MLS001171136,
AC1M5V27,
AC1Q72U0,
SCHEMBL2117243,
CHEMBL1902695,
CTK7I8753,
HMS2851L06,
ZINC3269668,
AKOS000114777,
MCULE-8506518128,
NE12547,
SMR000588513,
EN300-00642,
AB00714271-01,
Z56855117,
CID2385977,
|
| Complexity | 600 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 401.049g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 27 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 401.861g/mol |
| Monoisotopic Mass | 401.049g/mol |
| Rotatable Bond Count | 6 |
| Topological Polar Surface Area | 83.1A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 4.3 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number