4-methyl-3-(trifluoromethyl)benzene-1-sulfonyl chloride

• ChemBase ID: 266628
• Molecular Formular: C8H6ClF3O2S
• Molecular Mass: 258.6452496
• Monoisotopic Mass: 257.97291277
• SMILES: S(=O)(=O)(c1cc(C(F)(F)F)c(cc1)C)Cl
• Canonical SMILES: Cc1ccc(cc1C(F)(F)F)S(=O)(=O)Cl
• InChI: InChI=1S/C8H6ClF3O2S/c1-5-2-3-6(15(9,13)14)4-7(5)8(10,11)12/h2-4H,1H3
• InChIKey: QDMYYKYFUZKZKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-3-(trifluoromethyl)benzene-1-sulfonyl chloride
• IUPAC Traditional name: 4-methyl-3-(trifluoromethyl)benzenesulfonyl chloride
• Synonyms: 4-methyl-3-(trifluoromethyl)benzene-1-sulfonyl chloride

Database IDs

• MDL Number: MFCD15209709
• PubChem SID: 164322538
• PubChem CID: 18956556

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3108187
• LogD (pH = 7.4): 3.3108187
• Log P: 3.3108187
• Molar Refractivity: 51.2671 cm^3
• Polarizability: 19.561035 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.552

Product Information

• Purity: 95%