1-(chloromethyl)-2-methanesulfonylbenzene

• ChemBase ID: 804614
• Molecular Formular: C8H9ClO2S
• Molecular Mass: 204.67386
• Monoisotopic Mass: 204.00117821
• SMILES: c1(c(cccc1)S(=O)(=O)C)CCl
• Canonical SMILES: ClCc1ccccc1S(=O)(=O)C
• InChI: InChI=1S/C8H9ClO2S/c1-12(10,11)8-5-3-2-4-7(8)6-9/h2-5H,6H2,1H3
• InChIKey: RKEIQGFHGMYUON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(chloromethyl)-2-methanesulfonylbenzene
• IUPAC Traditional name: 1-(chloromethyl)-2-methanesulfonylbenzene
• Synonyms: 1-CHLOROMETHYL-2-METHANESULFONYL-BENZENE

CALCULATED PROPERTIES

• Acid pKa: 19.675312
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4007964
• LogD (pH = 7.4): 1.4007964
• Log P: 1.4007964
• Molar Refractivity: 49.9285 cm^3
• Polarizability: 19.998848 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%