2-methanesulfonylbenzene-1-thiol

• ChemBase ID: 276123
• Molecular Formular: C7H8O2S2
• Molecular Mass: 188.26722
• Monoisotopic Mass: 187.9965715
• SMILES: S(=O)(=O)(c1c(S)cccc1)C
• Canonical SMILES: Sc1ccccc1S(=O)(=O)C
• InChI: InChI=1S/C7H8O2S2/c1-11(8,9)7-5-3-2-4-6(7)10/h2-5,10H,1H3
• InChIKey: ZLOGESSJTFSWKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methanesulfonylbenzene-1-thiol
• IUPAC Traditional name: 2-methanesulfonylbenzenethiol
• Synonyms: 2-methanesulfonylbenzene-1-thiol

Database IDs

• MDL Number: MFCD12173969
• PubChem SID: 164332033
• PubChem CID: 18512503

CALCULATED PROPERTIES

• Acid pKa: 5.277132
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.5065286
• LogD (pH = 7.4): -0.44316655
• Log P: 0.9067615
• Molar Refractivity: 48.0714 cm^3
• Polarizability: 19.360336 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.244

Product Information

• Purity: 95%