[(2-chloroethanesulfonyl)methyl]benzene

• ChemBase ID: 84977
• Molecular Formular: C9H11ClO2S
• Molecular Mass: 218.70044
• Monoisotopic Mass: 218.01682827
• SMILES: S(=O)(=O)(CCCl)Cc1ccccc1
• Canonical SMILES: ClCCS(=O)(=O)Cc1ccccc1
• InChI: InChI=1S/C9H11ClO2S/c10-6-7-13(11,12)8-9-4-2-1-3-5-9/h1-5H,6-8H2
• InChIKey: CKNUUVURUUCDGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2-chloroethanesulfonyl)methyl]benzene
• IUPAC Traditional name: [(2-chloroethanesulfonyl)methyl]benzene
• Synonyms: 1-{[(2-chloroethyl)sulphonyl]methyl}benzene

Database IDs

• MDL Number: MFCD00018967
• PubChem SID: 162072093
• PubChem CID: 99230

CALCULATED PROPERTIES

• Acid pKa: 19.338755
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3923696
• LogD (pH = 7.4): 1.3923696
• Log P: 1.3923696
• Molar Refractivity: 53.9093 cm^3
• Polarizability: 21.866436 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true