| CAS Number | 80798-75-0 |
| Catalog Number | AG01ABFD |
| Chemical Name | 2-(Trifluoromethane)sulfonamidobenzoic acid |
| IUPAC Name | 2-(trifluoromethylsulfonylamino)benzoic acid |
| InChI | InChI=1S/C8H6F3NO4S/c9-8(10,11)17(15,16)12-6-4-2-1-3-5(6)7(13)14/h1-4,12H,(H,13,14) |
| InChI Key | HXAXYYGCCXHZDH-UHFFFAOYSA-N |
| MDL Number | MFCD11649631 |
| Molecular Formula | C8H6F3NO4S |
| Molecular Weight | 269.1977 |
| SMILES | OC(C1=C(NS(C(F)(F)F)(=O)=O)C=CC=C1)=O |
| Synonyms | 2-trifluoromethanesulfonamidobenzoic acid,
2-(trifluoromethane)sulfonamidobenzoic acid,
80798-75-0,
AC1Q72GM,
SCHEMBL2732048,
ZINC37462791,
AKOS008127348,
MCULE-3582946256,
NE15245,
EN300-71459,
2-(TRIFLUOROMETHANESULFONAMIDO)BENZOIC ACID,
|
| Complexity | 387 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 268.997g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| Hydrogen Bond Acceptor Count | 8 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 269.194g/mol |
| Monoisotopic Mass | 268.997g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 91.8A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.2 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number