| CAS Number | 747411-00-3 |
| Catalog Number | AG019JG7 |
| Chemical Name | 2-(4-(Methylthio)-3-nitrobenzoyl)benzoic acid |
| IUPAC Name | 2-(4-methylsulfanyl-3-nitrobenzoyl)benzoic acid |
| InChI | InChI=1S/C15H11NO5S/c1-22-13-7-6-9(8-12(13)16(20)21)14(17)10-4-2-3-5-11(10)15(18)19/h2-8H,1H3,(H,18,19) |
| InChI Key | CHERYECRDOGVEN-UHFFFAOYSA-N |
| MDL Number | MFCD05270840 |
| Molecular Formula | C15H11NO5S |
| Molecular Weight | 317.3165 |
| SMILES | O=C(O)C1=CC=CC=C1C(C2=CC=C(SC)C([N+]([O-])=O)=C2)=O |
| Synonyms | 2-[4-(methylthio)-3-nitrobenzoyl]benzoic acid,
747411-00-3,
2-[4-(methylsulfanyl)-3-nitrobenzoyl]benzoic acid,
2-(4-(Methylthio)-3-nitrobenzoyl)benzoic acid,
AC1M1RIM,
AC1Q4GVS,
2-(4-methylsulfanyl-3-nitrobenzoyl)benzoic acid,
CTK7B5038,
ZINC2641069,
AKOS008030322,
MCULE-1029441507,
NE13055,
EN300-09360,
SR-01000052216,
J-507658,
SR-01000052216-1,
CID2103938,
2-(4-methylsulfanyl-3-nitro-benzoyl)benzoic Acid,
|
| Complexity | 450 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 317.036g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 22 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 317.315g/mol |
| Monoisotopic Mass | 317.036g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 126A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.1 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number