(methanesulfonylmethyl)benzene

• ChemBase ID: 78448
• Molecular Formular: C8H10O2S
• Molecular Mass: 170.2288
• Monoisotopic Mass: 170.04015056
• SMILES: S(=O)(=O)(Cc1ccccc1)C
• Canonical SMILES: CS(=O)(=O)Cc1ccccc1
• InChI: InChI=1S/C8H10O2S/c1-11(9,10)7-8-5-3-2-4-6-8/h2-6H,7H2,1H3
• InChIKey: BEARMXYKACECDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (methanesulfonylmethyl)benzene
• IUPAC Traditional name: (methanesulfonylmethyl)benzene
• Synonyms: [(Methylsulphonyl)methyl]benzene; Benzyl methyl sulphone; Benzyl methyl sulfone; 苄基甲基砜

Database IDs

• CAS Number: 3112-90-1
• EC Number: 221-478-9
• MDL Number: MFCD00025074
• Beilstein Number: 1864579
• PubChem SID: 162043215
• PubChem CID: 76562

CALCULATED PROPERTIES

• Acid pKa: 19.364466
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.57569057
• LogD (pH = 7.4): 0.57569057
• Log P: 0.57569057
• Molar Refractivity: 45.0626 cm^3
• Polarizability: 18.180113 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124-127°C; 124-127°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: 否

Product Information

• Purity: 98+%