2-[(4-chlorophenyl)sulfanyl]-5-nitrobenzoic acid

• ChemBase ID: 233443
• Molecular Formular: C13H8ClNO4S
• Molecular Mass: 309.72492
• Monoisotopic Mass: 308.98625642
• SMILES: c1(c(Sc2ccc(Cl)cc2)ccc([N+](=O)[O-])c1)C(=O)O
• Canonical SMILES: Clc1ccc(cc1)Sc1ccc(cc1C(=O)O)[N+](=O)[O-]
• InChI: InChI=1S/C13H8ClNO4S/c14-8-1-4-10(5-2-8)20-12-6-3-9(15(18)19)7-11(12)13(16)17/h1-7H,(H,16,17)
• InChIKey: BVVJQOLVSLSVQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-chlorophenyl)sulfanyl]-5-nitrobenzoic acid
• IUPAC Traditional name: 2-[(4-chlorophenyl)sulfanyl]-5-nitrobenzoic acid
• Synonyms: 2-[(4-chlorophenyl)thio]-5-nitrobenzoic acid

Database IDs

• CAS Number: 66949-29-9
• MDL Number: MFCD00837307
• PubChem SID: 164289353
• PubChem CID: 628103

CALCULATED PROPERTIES

• Acid pKa: 2.938094
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8449556
• LogD (pH = 7.4): 0.88211226
• Log P: 4.363607
• Molar Refractivity: 78.1278 cm^3
• Polarizability: 29.103054 Å^3
• Polar Surface Area: 83.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.254

Product Information

• Purity: 95%