1-chloro-4-trifluoromethanesulfonylbenzene

• ChemBase ID: 99994
• Molecular Formular: C7H4ClF3O2S
• Molecular Mass: 244.6186696
• Monoisotopic Mass: 243.95726271
• SMILES: Clc1ccc(cc1)S(=O)(=O)C(F)(F)F
• Canonical SMILES: FC(S(=O)(=O)c1ccc(cc1)Cl)(F)F
• InChI: InChI=1S/C7H4ClF3O2S/c8-5-1-3-6(4-2-5)14(12,13)7(9,10)11/h1-4H
• InChIKey: PVPZMAOFUOXVHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-4-trifluoromethanesulfonylbenzene
• IUPAC Traditional name: 1-chloro-4-trifluoromethanesulfonylbenzene
• Synonyms: 4-[(Trifluoromethyl)sulphonyl]chlorobenzene; 1-Chloro-4-[(trifluoromethyl)sulphonyl]benzene; 4-Chlorophenyl trifluoromethyl sulphone

Database IDs

• CAS Number: 383-11-9
• MDL Number: MFCD00159084
• PubChem SID: 162086240
• PubChem CID: 703324

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.5260096
• LogD (pH = 7.4): 3.5260096
• Log P: 3.5260096
• Molar Refractivity: 44.6964 cm^3
• Polarizability: 17.862015 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant