2-[(4-acetylphenyl)sulfanyl]benzoic acid

• ChemBase ID: 279167
• Molecular Formular: C15H12O3S
• Molecular Mass: 272.31898
• Monoisotopic Mass: 272.05071524
• SMILES: c1(c(Sc2ccc(C(=O)C)cc2)cccc1)C(=O)O
• Canonical SMILES: CC(=O)c1ccc(cc1)Sc1ccccc1C(=O)O
• InChI: InChI=1S/C15H12O3S/c1-10(16)11-6-8-12(9-7-11)19-14-5-3-2-4-13(14)15(17)18/h2-9H,1H3,(H,17,18)
• InChIKey: APEOVWDFGGIOBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-acetylphenyl)sulfanyl]benzoic acid
• IUPAC Traditional name: 2-[(4-acetylphenyl)sulfanyl]benzoic acid
• Synonyms: 2-[(4-acetylphenyl)sulfanyl]benzoic acid

Database IDs

• MDL Number: MFCD12691678
• PubChem SID: 164335077
• PubChem CID: 43627891

CALCULATED PROPERTIES

• Acid pKa: 3.3163538
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2099015
• LogD (pH = 7.4): -0.045359764
• Log P: 3.3772256
• Molar Refractivity: 76.4011 cm^3
• Polarizability: 29.018602 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.086

Product Information

• Purity: 95%