| CAS Number | 82964-59-8 |
| Catalog Number | AG01B8K9 |
| Chemical Name | 4-(Benzylsulfanyl)-3-nitrobenzoic acid |
| IUPAC Name | 4-benzylsulfanyl-3-nitrobenzoic acid |
| InChI | InChI=1S/C14H11NO4S/c16-14(17)11-6-7-13(12(8-11)15(18)19)20-9-10-4-2-1-3-5-10/h1-8H,9H2,(H,16,17) |
| InChI Key | MVMJKMPQPHNZEF-UHFFFAOYSA-N |
| MDL Number | MFCD06203402 |
| Molecular Formula | C14H11NO4S |
| Molecular Weight | 289.3064 |
| SMILES | OC(C1=CC([N+]([O-])=O)=C(SCC2=CC=CC=C2)C=C1)=O |
| Synonyms | 4-(benzylsulfanyl)-3-nitrobenzoic acid,
82964-59-8,
ZINC19845394,
AKOS000215020,
Z55984942,
|
| Complexity | 352 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 289.041g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 20 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 289.305g/mol |
| Monoisotopic Mass | 289.041g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 108A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.3 |
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Certificate of Analysis
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