| CAS Number | 721418-23-1 |
| Catalog Number | AG00FC4A |
| Chemical Name | 3-[Benzyl-(3-trifluoromethyl-phenyl)-sulfamoyl]-4-chloro-benzoic acid |
| IUPAC Name | 3-[benzyl-[3-(trifluoromethyl)phenyl]sulfamoyl]-4-chlorobenzoic acid |
| InChI | InChI=1S/C21H15ClF3NO4S/c22-18-10-9-15(20(27)28)11-19(18)31(29,30)26(13-14-5-2-1-3-6-14)17-8-4-7-16(12-17)21(23,24)25/h1-12H,13H2,(H,27,28) |
| InChI Key | LZPABIQQEMEBFI-UHFFFAOYSA-N |
| MDL Number | MFCD03950767 |
| Molecular Formula | C21H15ClF3NO4S |
| Molecular Weight | 469.8613 |
| SMILES | C1=CC=C(C=C1)CN(C2=CC=CC(=C2)C(F)(F)F)S(=O)(=O)C3=C(C=CC(=C3)C(=O)O)Cl |
| Synonyms | 721418-23-1,
3-[Benzyl-(3-trifluoromethyl-phenyl)-sulfamoyl]-4-chloro-benzoic acid,
3-{benzyl[3-(trifluoromethyl)phenyl]sulfamoyl}-4-chlorobenzoic acid,
3-(N-Benzyl-N-(3-(trifluoromethyl)phenyl)sulfamoyl)-4-chlorobenzoic acid,
AC1M6E0A,
AC1Q72RT,
CTK7I7715,
ZINC3280966,
MFCD03950767,
AKOS027427110,
MCULE-6246851924,
NE12608,
EN300-04254,
J-511479,
Z56862303,
3-[benzyl-(3-trifluoromethylphenyl)sulfamoyl]-4-chlorobenzoic acid,
3-[benzyl-[3-(trifluoromethyl)phenyl]sulfamoyl]-4-chlorobenzoic acid,
CID2396432,
3-[benzyl-[3-(trifluoromethyl)phenyl]sulfamoyl]-4-chloro-benzoic Acid,
|
| Complexity | 721 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 469.036g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 31 |
| Hydrogen Bond Acceptor Count | 8 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 469.859g/mol |
| Monoisotopic Mass | 469.036g/mol |
| Rotatable Bond Count | 6 |
| Topological Polar Surface Area | 83.1A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 5.2 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number