4-[(4-methylphenyl)sulfanyl]-3-nitrobenzoic acid

• ChemBase ID: 101017
• Molecular Formular: C14H11NO4S
• Molecular Mass: 289.30644
• Monoisotopic Mass: 289.04087884
• SMILES: c1([N+](=O)[O-])c(Sc2ccc(cc2)C)ccc(c1)C(=O)O
• Canonical SMILES: Cc1ccc(cc1)Sc1ccc(cc1[N+](=O)[O-])C(=O)O
• InChI: InChI=1S/C14H11NO4S/c1-9-2-5-11(6-3-9)20-13-7-4-10(14(16)17)8-12(13)15(18)19/h2-8H,1H3,(H,16,17)
• InChIKey: XXUBZSQLPIRCFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-methylphenyl)sulfanyl]-3-nitrobenzoic acid
• IUPAC Traditional name: 4-[(4-methylphenyl)sulfanyl]-3-nitrobenzoic acid
• Synonyms: 4-[(4-methylphenyl)thio]-3-nitrobenzoic acid

Database IDs

• CAS Number: 219929-89-2
• MDL Number: MFCD00828783
• PubChem SID: 162086742
• PubChem CID: 706203

CALCULATED PROPERTIES

• LogD (pH = 5.5): 2.505122
• LogD (pH = 7.4): 0.98069924
• Log P: 4.2729836
• Molar Refractivity: 78.3642 cm^3
• Polarizability: 28.941721 Å^3
• Polar Surface Area: 83.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 3.7320287
• H Acceptors: 4
• H Donor: 1

PROPERTIES

Product Information

• Purity: 97%