| CAS Number | 90919-63-4 |
| Catalog Number | AG019TLO |
| Chemical Name | 2-Chloro-5-(propane-2-sulfonyl)benzoic acid |
| IUPAC Name | 2-chloro-5-propan-2-ylsulfonylbenzoic acid |
| InChI | InChI=1S/C10H11ClO4S/c1-6(2)16(14,15)7-3-4-9(11)8(5-7)10(12)13/h3-6H,1-2H3,(H,12,13) |
| InChI Key | RFYYMOPRMPOPMT-UHFFFAOYSA-N |
| MDL Number | MFCD11179970 |
| Molecular Formula | C10H11ClO4S |
| Molecular Weight | 262.7099 |
| SMILES | CC(S(C1=CC(C(O)=O)=C(Cl)C=C1)(=O)=O)C |
| Synonyms | 2-chloro-5-(propane-2-sulfonyl)benzoic acid,
90919-63-4,
Benzoic acid, 2-chloro-5-[(1-methylethyl)sulfonyl]-,
SCHEMBL3918432,
RFYYMOPRMPOPMT-UHFFFAOYSA-N,
ZINC36894085,
AKOS009307976,
MCULE-9663188133,
NE49030,
2-Chloro-5-(propane-2-sulfonyl)-benzoic acid,
Z1516115817,
|
| Complexity | 358 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 262.007g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 262.704g/mol |
| Monoisotopic Mass | 262.007g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 79.8A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.2 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number