| CAS Number | 1315365-23-1 |
| Catalog Number | AG01AJAZ |
| Chemical Name | 2-methyl-3-nitro-5-sulfamoylbenzoic acid |
| IUPAC Name | 2-methyl-3-nitro-5-sulfamoylbenzoic acid |
| InChI | InChI=1S/C8H8N2O6S/c1-4-6(8(11)12)2-5(17(9,15)16)3-7(4)10(13)14/h2-3H,1H3,(H,11,12)(H2,9,15,16) |
| InChI Key | IBHZUXQNTMJESS-UHFFFAOYSA-N |
| MDL Number | MFCD18627297 |
| Molecular Formula | C8H8N2O6S |
| Molecular Weight | 260.2239 |
| SMILES | CC1=C([N+]([O-])=O)C=C(S(N)(=O)=O)C=C1C(O)=O |
| Synonyms | 2-methyl-3-nitro-5-sulfamoylbenzoic acid,
1315365-23-1,
ZINC68575502,
AKOS013154544,
MCULE-8735371730,
NE21715,
EN300-80233,
Z1276446920,
|
| Complexity | 422 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 260.01g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| Hydrogen Bond Acceptor Count | 7 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 260.22g/mol |
| Monoisotopic Mass | 260.01g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 152A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 0.2 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number