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

• ChemBase ID: 232001
• Molecular Formular: C13H8FNO4S
• Molecular Mass: 293.2703232
• Monoisotopic Mass: 293.01580696
• SMILES: c1([N+](=O)[O-])c(Sc2ccc(F)cc2)ccc(c1)C(=O)O
• Canonical SMILES: Fc1ccc(cc1)Sc1ccc(cc1[N+](=O)[O-])C(=O)O
• InChI: InChI=1S/C13H8FNO4S/c14-9-2-4-10(5-3-9)20-12-6-1-8(13(16)17)7-11(12)15(18)19/h1-7H,(H,16,17)
• InChIKey: MAUBNQUMSDCPPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-fluorophenyl)sulfanyl]-3-nitrobenzoic acid
• IUPAC Traditional name: 4-[(4-fluorophenyl)sulfanyl]-3-nitrobenzoic acid
• Synonyms: 4-(4-Fluoro-phenylsulfanyl)-3-nitro-benzoic acid

Database IDs

• MDL Number: MFCD03987197
• PubChem SID: 164287911
• PubChem CID: 2392976

CALCULATED PROPERTIES

• Acid pKa: 3.7320094
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1343837
• LogD (pH = 7.4): 0.6099716
• Log P: 3.9022644
• Molar Refractivity: 73.5394 cm^3
• Polarizability: 26.934065 Å^3
• Polar Surface Area: 83.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.384

Product Information

• Purity: 95%