3-{2-[(4-chlorophenyl)sulfanyl]-5-nitrophenyl}prop-2-enoic acid

• ChemBase ID: 87082
• Molecular Formular: C15H10ClNO4S
• Molecular Mass: 335.7622
• Monoisotopic Mass: 335.00190649
• SMILES: [N+](=O)(c1ccc(c(c1)/C=C\C(=O)O)Sc1ccc(cc1)Cl)[O-]
• Canonical SMILES: OC(=O)/C=C\c1cc(ccc1Sc1ccc(cc1)Cl)[N+](=O)[O-]
• InChI: InChI=1S/C15H10ClNO4S/c16-11-2-5-13(6-3-11)22-14-7-4-12(17(20)21)9-10(14)1-8-15(18)19/h1-9H,(H,18,19)
• InChIKey: OINFIUBIQMIRLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[(4-chlorophenyl)sulfanyl]-5-nitrophenyl}prop-2-enoic acid
• IUPAC Traditional name: 3-{2-[(4-chlorophenyl)sulfanyl]-5-nitrophenyl}prop-2-enoic acid
• Synonyms: 3-{2-[(4-chlorophenyl)thio]-5-nitrophenyl}acrylic acid

Database IDs

• CAS Number: 175278-51-0
• MDL Number: MFCD02090622
• PubChem SID: 162074198
• PubChem CID: 5713129

CALCULATED PROPERTIES

• Acid pKa: 3.3505223
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.734057
• LogD (pH = 7.4): 1.4539652
• Log P: 4.8688645
• Molar Refractivity: 87.8735 cm^3
• Polarizability: 32.60245 Å^3
• Polar Surface Area: 83.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true