2-[(4-methylphenyl)sulfanyl]-5-nitrobenzoic acid

• ChemBase ID: 231479
• Molecular Formular: C14H11NO4S
• Molecular Mass: 289.30644
• Monoisotopic Mass: 289.04087884
• SMILES: c1(c(Sc2ccc(cc2)C)ccc([N+](=O)[O-])c1)C(=O)O
• Canonical SMILES: Cc1ccc(cc1)Sc1ccc(cc1C(=O)O)[N+](=O)[O-]
• InChI: InChI=1S/C14H11NO4S/c1-9-2-5-11(6-3-9)20-13-7-4-10(15(18)19)8-12(13)14(16)17/h2-8H,1H3,(H,16,17)
• InChIKey: IOGPWPIPIPXYDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-methylphenyl)sulfanyl]-5-nitrobenzoic acid
• IUPAC Traditional name: 2-[(4-methylphenyl)sulfanyl]-5-nitrobenzoic acid
• Synonyms: 5-Nitro-2-p-tolylsulfanyl-benzoic acid

Database IDs

• CAS Number: 78160-05-1
• MDL Number: MFCD03970829
• PubChem SID: 164287389
• PubChem CID: 2405951

CALCULATED PROPERTIES

• Acid pKa: 2.9382603
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.754482
• LogD (pH = 7.4): 0.7915064
• Log P: 4.2729836
• Molar Refractivity: 78.3642 cm^3
• Polarizability: 28.938671 Å^3
• Polar Surface Area: 83.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.033

Product Information

• Purity: 95%