4-[(trifluoromethyl)sulfanyl]benzene-1-sulfonyl chloride

• ChemBase ID: 264425
• Molecular Formular: C7H4ClF3O2S2
• Molecular Mass: 276.6836696
• Monoisotopic Mass: 275.92933371
• SMILES: S(=O)(=O)(c1ccc(SC(F)(F)F)cc1)Cl
• Canonical SMILES: FC(Sc1ccc(cc1)S(=O)(=O)Cl)(F)F
• InChI: InChI=1S/C7H4ClF3O2S2/c8-15(12,13)6-3-1-5(2-4-6)14-7(9,10)11/h1-4H
• InChIKey: HHBAPTJSWGIASE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(trifluoromethyl)sulfanyl]benzene-1-sulfonyl chloride
• IUPAC Traditional name: 4-[(trifluoromethyl)sulfanyl]benzenesulfonyl chloride
• Synonyms: 4-[(trifluoromethyl)sulfanyl]benzene-1-sulfonyl chloride

Database IDs

• MDL Number: MFCD12139858
• PubChem SID: 164320335
• PubChem CID: 43566195

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.8882751
• LogD (pH = 7.4): 3.8882751
• Log P: 3.8882751
• Molar Refractivity: 53.2377 cm^3
• Polarizability: 20.888517 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.838

Product Information

• Purity: 95%