3-{4-[(4-methylphenyl)sulfanyl]-3-nitrophenyl}prop-2-enoic acid

• ChemBase ID: 87081
• Molecular Formular: C16H13NO4S
• Molecular Mass: 315.34372
• Monoisotopic Mass: 315.0565289
• SMILES: [N+](=O)(c1cc(ccc1Sc1ccc(cc1)C)/C=C/C(=O)O)[O-]
• Canonical SMILES: OC(=O)/C=C/c1ccc(c(c1)[N+](=O)[O-])Sc1ccc(cc1)C
• InChI: InChI=1S/C16H13NO4S/c1-11-2-6-13(7-3-11)22-15-8-4-12(5-9-16(18)19)10-14(15)17(20)21/h2-10H,1H3,(H,18,19)
• InChIKey: ZEEXVYNJSAWEML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{4-[(4-methylphenyl)sulfanyl]-3-nitrophenyl}prop-2-enoic acid
• IUPAC Traditional name: 3-{4-[(4-methylphenyl)sulfanyl]-3-nitrophenyl}prop-2-enoic acid
• Synonyms: 3-{4-[(4-methylphenyl)thio]-3-nitrophenyl}acrylic acid

Database IDs

• CAS Number: 175278-50-9
• MDL Number: MFCD00173714
• PubChem SID: 162074197
• PubChem CID: 5713128

CALCULATED PROPERTIES

• Acid pKa: 3.2058806
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.506474
• LogD (pH = 7.4): 1.3338386
• Log P: 4.778241
• Molar Refractivity: 88.1099 cm^3
• Polarizability: 32.46181 Å^3
• Polar Surface Area: 83.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true