| CAS Number | 1258640-38-8 |
| Catalog Number | AG01AAI7 |
| Chemical Name | 4-methoxy-5-(methylsulfanyl)-2-nitrobenzoic acid |
| IUPAC Name | 4-methoxy-5-methylsulfanyl-2-nitrobenzoic acid |
| InChI | InChI=1S/C9H9NO5S/c1-15-7-4-6(10(13)14)5(9(11)12)3-8(7)16-2/h3-4H,1-2H3,(H,11,12) |
| InChI Key | GTAANEOXZIUSGB-UHFFFAOYSA-N |
| MDL Number | MFCD17167193 |
| Molecular Formula | C9H9NO5S |
| Molecular Weight | 243.2365 |
| SMILES | COC1=C(SC)C=C(C(O)=O)C([N+]([O-])=O)=C1 |
| Synonyms | 4-methoxy-5-(methylsulfanyl)-2-nitrobenzoic acid,
1258640-38-8,
AC1Q47AM,
ZINC57218606,
AKOS033199737,
MCULE-7562497945,
NE16179,
EN300-68683,
Z1259273239,
|
| Complexity | 280 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 243.02g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 243.233g/mol |
| Monoisotopic Mass | 243.02g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 118A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.8 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number