3-nitro-4-(phenylsulfanyl)benzoic acid

• ChemBase ID: 233442
• Molecular Formular: C13H9NO4S
• Molecular Mass: 275.27986
• Monoisotopic Mass: 275.02522877
• SMILES: c1([N+](=O)[O-])c(Sc2ccccc2)ccc(c1)C(=O)O
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1Sc1ccccc1)C(=O)O
• InChI: InChI=1S/C13H9NO4S/c15-13(16)9-6-7-12(11(8-9)14(17)18)19-10-4-2-1-3-5-10/h1-8H,(H,15,16)
• InChIKey: RSPUPFIRVICSIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-nitro-4-(phenylsulfanyl)benzoic acid
• IUPAC Traditional name: 3-nitro-4-(phenylsulfanyl)benzoic acid
• Synonyms: 3-nitro-4-(phenylthio)benzoic acid

Database IDs

• CAS Number: 37531-36-5
• MDL Number: MFCD01568962
• PubChem SID: 164289352
• PubChem CID: 1475010

CALCULATED PROPERTIES

• Acid pKa: 3.7318661
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9915434
• LogD (pH = 7.4): 0.46720937
• Log P: 3.7595625
• Molar Refractivity: 73.323 cm^3
• Polarizability: 27.18424 Å^3
• Polar Surface Area: 83.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 228 - 230°C
• Hydrophobicity(logP): 4.234

Product Information

• Purity: 95%