3-[4-(benzylsulfanyl)-3-nitrophenyl]prop-2-enoic acid

• ChemBase ID: 87076
• Molecular Formular: C16H13NO4S
• Molecular Mass: 315.34372
• Monoisotopic Mass: 315.0565289
• SMILES: [N+](=O)(c1c(ccc(c1)/C=C/C(=O)O)SCc1ccccc1)[O-]
• Canonical SMILES: OC(=O)/C=C/c1ccc(c(c1)[N+](=O)[O-])SCc1ccccc1
• InChI: InChI=1S/C16H13NO4S/c18-16(19)9-7-12-6-8-15(14(10-12)17(20)21)22-11-13-4-2-1-3-5-13/h1-10H,11H2,(H,18,19)
• InChIKey: IXCWVLMWISVECH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(benzylsulfanyl)-3-nitrophenyl]prop-2-enoic acid
• IUPAC Traditional name: 3-[4-(benzylsulfanyl)-3-nitrophenyl]prop-2-enoic acid
• Synonyms: 3-[4-(benzylthio)-3-nitrophenyl]acrylic acid

Database IDs

• MDL Number: MFCD00111127
• PubChem SID: 162074192
• PubChem CID: 5713116

CALCULATED PROPERTIES

• Acid pKa: 3.3522367
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1918092
• LogD (pH = 7.4): 0.9104815
• Log P: 4.3249826
• Molar Refractivity: 87.8053 cm^3
• Polarizability: 32.547443 Å^3
• Polar Surface Area: 83.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true