| CAS Number | 690645-93-3 |
| Catalog Number | AG00FFU8(AGN-PC-0WBQAN) |
| Chemical Name | 4-(((3-(Trifluoromethyl)phenyl)sulfonamido)methyl)benzoic acid |
| IUPAC Name | 4-[[[3-(trifluoromethyl)phenyl]sulfonylamino]methyl]benzoic acid |
| InChI | InChI=1S/C15H12F3NO4S/c16-15(17,18)12-2-1-3-13(8-12)24(22,23)19-9-10-4-6-11(7-5-10)14(20)21/h1-8,19H,9H2,(H,20,21) |
| InChI Key | YULRKVYOEFOBSH-UHFFFAOYSA-N |
| MDL Number | MFCD04154032 |
| Molecular Formula | C15H12F3NO4S |
| Molecular Weight | 359.3203 |
| SMILES | OC(=O)c1ccc(cc1)CNS(=O)(=O)c1cccc(c1)C(F)(F)F |
| Synonyms | 690645-93-3,
4-(((3-(trifluoromethyl)phenyl)sulfonamido)methyl)benzoic acid,
MFCD04154032,
4-[3-(Trifluoromethyl)phenylsulfonylaminomethyl]benzoic acid,
AC1LK4A2,
4-[[[3-(trifluoromethyl)phenyl]sulfonylamino]methyl]benzoic Acid,
ZINC4671286,
AKOS000813180,
MCULE-2984180389,
VU0618379-1,
F3394-1121,
4-((3-(trifluoromethyl)phenylsulfonamido)methyl)benzoic acid,
4-[(([3-(Trifluoromethyl)phenyl]sulfonyl)amino)methyl]benzoic acid,
CID984839,
|
| Complexity | 536 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 359.044g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 24 |
| Hydrogen Bond Acceptor Count | 8 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 359.319g/mol |
| Monoisotopic Mass | 359.044g/mol |
| Rotatable Bond Count | 5 |
| Topological Polar Surface Area | 91.8A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.8 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number