fluoromethanesulfonylbenzene

• ChemBase ID: 8439
• Molecular Formular: C7H7FO2S
• Molecular Mass: 174.1926832
• Monoisotopic Mass: 174.01507868
• SMILES: c1cc(ccc1)S(=O)(=O)CF
• Canonical SMILES: FCS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C7H7FO2S/c8-6-11(9,10)7-4-2-1-3-5-7/h1-5H,6H2
• InChIKey: DENHPZASLKBBHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: fluoromethanesulfonylbenzene
• IUPAC Traditional name: fluoromethanesulfonylbenzene
• Synonyms: Fluoromethyl phenyl sulfone

Database IDs

• CAS Number: 20808-12-2
• MDL Number: MFCD00191650
• PubChem SID: 160971746
• PubChem CID: 2759036

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1234244
• LogD (pH = 7.4): 1.1234244
• Log P: 1.1234244
• Molar Refractivity: 39.4091 cm^3
• Polarizability: 16.072397 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 53°C

Safety Information

• TSCA Listed: false