| CAS Number | 897377-12-7 |
| Catalog Number | AG01A4KE |
| Chemical Name | 5-Nitro-2-(propan-2-ylsulfanyl)benzoic acid |
| IUPAC Name | 5-nitro-2-propan-2-ylsulfanylbenzoic acid |
| InChI | InChI=1S/C10H11NO4S/c1-6(2)16-9-4-3-7(11(14)15)5-8(9)10(12)13/h3-6H,1-2H3,(H,12,13) |
| InChI Key | FZIWBBRQFPNHAV-UHFFFAOYSA-N |
| MDL Number | MFCD12801130 |
| Molecular Formula | C10H11NO4S |
| Molecular Weight | 241.2636 |
| SMILES | CC(SC1=C(C(O)=O)C=C([N+]([O-])=O)C=C1)C |
| Synonyms | 5-nitro-2-(propan-2-ylsulfanyl)benzoic acid,
897377-12-7,
2-Isopropylsulfanyl-5-nitro-benzoic acid,
Benzoic acid, 2-[(1-methylethyl)thio]-5-nitro-,
SCHEMBL3861678,
FZIWBBRQFPNHAV-UHFFFAOYSA-N,
ZINC37684876,
AKOS010093091,
2-(Isopropylthio)-5-nitrobenzoic acid,
MCULE-5400593954,
NE37244,
A1-07741,
Z1583816077,
|
| Complexity | 277 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 241.041g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 241.261g/mol |
| Monoisotopic Mass | 241.041g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 108A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.7 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number