4-(chloromethyl)benzene-1-sulfonyl fluoride

• ChemBase ID: 95041
• Molecular Formular: C7H6ClFO2S
• Molecular Mass: 208.6377432
• Monoisotopic Mass: 207.97610633
• SMILES: ClCc1ccc(cc1)S(=O)(=O)F
• Canonical SMILES: ClCc1ccc(cc1)S(=O)(=O)F
• InChI: InChI=1S/C7H6ClFO2S/c8-5-6-1-3-7(4-2-6)12(9,10)11/h1-4H,5H2
• InChIKey: IDJRFBRURUINQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(chloromethyl)benzene-1-sulfonyl fluoride
• IUPAC Traditional name: 4-(chloromethyl)benzenesulfonyl fluoride
• Synonyms: 1-(Chloromethyl)-4-(fluorosulphonyl)benzene; 4-(Fluorosulphonyl)benzyl chloride; 4-(Chloromethyl)benzenesulphonyl fluoride 98%

Database IDs

• CAS Number: 455-21-0
• MDL Number: MFCD04972883
• PubChem SID: 162081692
• PubChem CID: 44717361

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2192018
• LogD (pH = 7.4): 2.2192018
• Log P: 2.2192018
• Molar Refractivity: 45.4841 cm^3
• Polarizability: 17.997154 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive/Store under Argon