1-methanesulfonyl-3-methylbenzene

• ChemBase ID: 292862
• Molecular Formular: C8H10O2S
• Molecular Mass: 170.2288
• Monoisotopic Mass: 170.04015056
• SMILES: Cc1cc(ccc1)S(=O)(=O)C
• Canonical SMILES: Cc1cccc(c1)S(=O)(=O)C
• InChI: InChI=1S/C8H10O2S/c1-7-4-3-5-8(6-7)11(2,9)10/h3-6H,1-2H3
• InChIKey: HWCMIABYHBVAJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methanesulfonyl-3-methylbenzene
• IUPAC Traditional name: 1-methanesulfonyl-3-methylbenzene
• Synonyms: 1-Methyl-3-(methylsulfonyl)benzene

Database IDs

• CAS Number: 10355-06-3
• PubChem SID: 180678393
• PubChem CID: 2760001

CALCULATED PROPERTIES

• Acid pKa: 19.699276
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3269757
• LogD (pH = 7.4): 1.3269757
• Log P: 1.3269757
• Molar Refractivity: 45.1028 cm^3
• Polarizability: 18.070124 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%