| CAS Number | 1423028-95-8 |
| Catalog Number | AG01A2BK |
| Chemical Name | 3-(chlorosulfonyl)-2-fluoro-5-methylbenzoic acid |
| IUPAC Name | 3-chlorosulfonyl-2-fluoro-5-methylbenzoic acid |
| InChI | InChI=1S/C8H6ClFO4S/c1-4-2-5(8(11)12)7(10)6(3-4)15(9,13)14/h2-3H,1H3,(H,11,12) |
| InChI Key | PDTIQNOMIWVSQI-UHFFFAOYSA-N |
| MDL Number | MFCD22578513 |
| Molecular Formula | C8H6ClFO4S |
| Molecular Weight | 252.6472 |
| SMILES | CC1=CC(S(Cl)(=O)=O)=C(F)C(C(O)=O)=C1 |
| Synonyms | 3-(chlorosulfonyl)-2-fluoro-5-methylbenzoic acid,
1423028-95-8,
ZINC100461003,
NE16987,
|
| Complexity | 350 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 251.966g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 252.64g/mol |
| Monoisotopic Mass | 251.966g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 79.8A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.9 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number