| CAS Number | 52317-26-7 |
| Catalog Number | AG019Z7L |
| Chemical Name | 3-(Chlorosulfonyl)-4-methyl-5-nitrobenzoic acid |
| IUPAC Name | 3-chlorosulfonyl-4-methyl-5-nitrobenzoic acid |
| InChI | InChI=1S/C8H6ClNO6S/c1-4-6(10(13)14)2-5(8(11)12)3-7(4)17(9,15)16/h2-3H,1H3,(H,11,12) |
| InChI Key | ULXAVQYPPDSMTF-UHFFFAOYSA-N |
| MDL Number | MFCD10693049 |
| Molecular Formula | C8H6ClNO6S |
| Molecular Weight | 279.6543 |
| SMILES | CC1=C(S(Cl)(=O)=O)C=C(C(O)=O)C=C1[N+]([O-])=O |
| Synonyms | 3-(chlorosulfonyl)-4-methyl-5-nitrobenzoic acid,
52317-26-7,
ZINC59079793,
AKOS005204252,
NE41292,
RP29822,
|
| Complexity | 424 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 278.96g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 279.647g/mol |
| Monoisotopic Mass | 278.96g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 126A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.7 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number