4-methanesulfonylbenzene-1-thiol

• ChemBase ID: 266988
• Molecular Formular: C7H8O2S2
• Molecular Mass: 188.26722
• Monoisotopic Mass: 187.9965715
• SMILES: S(=O)(=O)(c1ccc(S)cc1)C
• Canonical SMILES: Sc1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C7H8O2S2/c1-11(8,9)7-4-2-6(10)3-5-7/h2-5,10H,1H3
• InChIKey: KNYOZQSRZUOPRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methanesulfonylbenzene-1-thiol
• IUPAC Traditional name: 4-methanesulfonylbenzenethiol
• Synonyms: 4-methanesulfonylbenzene-1-thiol

Database IDs

• MDL Number: MFCD01911822
• PubChem SID: 164322898
• PubChem CID: 13410323

CALCULATED PROPERTIES

• Acid pKa: 5.3660283
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.5552107
• LogD (pH = 7.4): -0.42769465
• Log P: 0.9067615
• Molar Refractivity: 48.0714 cm^3
• Polarizability: 19.353977 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 63 - 65°C
• Hydrophobicity(logP): 1.244

Product Information

• Purity: 95%