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

• ChemBase ID: 101016
• Molecular Formular: C13H8ClNO4S
• Molecular Mass: 309.72492
• Monoisotopic Mass: 308.98625642
• SMILES: c1([N+](=O)[O-])c(Sc2ccc(Cl)cc2)ccc(c1)C(=O)O
• Canonical SMILES: Clc1ccc(cc1)Sc1ccc(cc1[N+](=O)[O-])C(=O)O
• InChI: InChI=1S/C13H8ClNO4S/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: YXJBPPSCOPYQHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-chlorophenyl)sulfanyl]-3-nitrobenzoic acid
• IUPAC Traditional name: 4-[(4-chlorophenyl)sulfanyl]-3-nitrobenzoic acid
• Synonyms: 4-[(4-chlorophenyl)thio]-3-nitrobenzoic acid

Database IDs

• CAS Number: 156629-59-3
• MDL Number: MFCD00828781
• PubChem SID: 162086705
• PubChem CID: 706197

CALCULATED PROPERTIES

• Acid pKa: 3.731868
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5955899
• LogD (pH = 7.4): 1.0712548
• Log P: 4.363607
• Molar Refractivity: 78.1278 cm^3
• Polarizability: 29.10612 Å^3
• Polar Surface Area: 83.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%