(methylsulfanyl)methanesulfonylbenzene

• ChemBase ID: 150862
• Molecular Formular: C8H10O2S2
• Molecular Mass: 202.2938
• Monoisotopic Mass: 202.01222156
• SMILES: CSCS(=O)(=O)c1ccccc1
• Canonical SMILES: CSCS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C8H10O2S2/c1-11-7-12(9,10)8-5-3-2-4-6-8/h2-6H,7H2,1H3
• InChIKey: XBGGZYQBIQAYII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (methylsulfanyl)methanesulfonylbenzene
• IUPAC Traditional name: (methylsulfanyl)methanesulfonylbenzene
• Synonyms: Methylthiomethyl phenyl sulfone; 甲硫甲基苯基砜

Database IDs

• CAS Number: 59431-14-0
• MDL Number: MFCD00075517
• PubChem SID: 162245022; 24862916
• PubChem CID: 643313

CALCULATED PROPERTIES

• Acid pKa: 18.941826
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6631552
• LogD (pH = 7.4): 1.6631552
• Log P: 1.6631552
• Molar Refractivity: 52.0452 cm^3
• Polarizability: 21.215092 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 85-87 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 99%
• Linear Formula: C6H5SO2CH2SCH3

DETAILS

Sigma Aldrich - 368539

Packaging
5 g in glass bottle