2-chloro-6-(trifluoromethyl)benzene-1-sulfonyl chloride

• ChemBase ID: 257516
• Molecular Formular: C7H3Cl2F3O2S
• Molecular Mass: 279.0637296
• Monoisotopic Mass: 277.91829036
• SMILES: S(=O)(=O)(c1c(C(F)(F)F)cccc1Cl)Cl
• Canonical SMILES: Clc1cccc(c1S(=O)(=O)Cl)C(F)(F)F
• InChI: InChI=1S/C7H3Cl2F3O2S/c8-5-3-1-2-4(7(10,11)12)6(5)15(9,13)14/h1-3H
• InChIKey: CFRDWFNMFKQQBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-6-(trifluoromethyl)benzene-1-sulfonyl chloride
• IUPAC Traditional name: 2-chloro-6-(trifluoromethyl)benzenesulfonyl chloride
• Synonyms: 2-chloro-6-(trifluoromethyl)benzene-1-sulfonyl chloride

Database IDs

• MDL Number: MFCD06408806
• PubChem SID: 164313426
• PubChem CID: 43362913

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.401442
• LogD (pH = 7.4): 3.401442
• Log P: 3.401442
• Molar Refractivity: 51.0307 cm^3
• Polarizability: 19.889978 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 36 - 38°C
• Hydrophobicity(logP): 3.233

Product Information

• Purity: 95%