2-chloro-1-methanesulfonyl-4-(trifluoromethyl)benzene

• ChemBase ID: 22479
• Molecular Formular: C8H6ClF3O2S
• Molecular Mass: 258.6452496
• Monoisotopic Mass: 257.97291277
• SMILES: C(c1cc(c(cc1)S(=O)(=O)C)Cl)(F)(F)F
• Canonical SMILES: Clc1cc(ccc1S(=O)(=O)C)C(F)(F)F
• InChI: InChI=1S/C8H6ClF3O2S/c1-15(13,14)7-3-2-5(4-6(7)9)8(10,11)12/h2-4H,1H3
• InChIKey: ZNAYXQXSMUXTSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-methanesulfonyl-4-(trifluoromethyl)benzene
• IUPAC Traditional name: 2-chloro-1-methanesulfonyl-4-(trifluoromethyl)benzene
• Synonyms: 3-Chloro-4-methylsulfonylbenzotrifluoride; 3-Chloro-4-(methylsulphonyl)benzotrifluoride

Database IDs

• MDL Number: MFCD09264544
• PubChem SID: 160985786
• PubChem CID: 20616016

CALCULATED PROPERTIES

• Acid pKa: 19.611801
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2954476
• LogD (pH = 7.4): 2.2954476
• Log P: 2.2954476
• Molar Refractivity: 50.8401 cm^3
• Polarizability: 19.640842 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 100 - 102 oC; 100-102°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false