1-chloro-4-(2-chloroethanesulfonyl)benzene

• ChemBase ID: 110002
• Molecular Formular: C8H8Cl2O2S
• Molecular Mass: 239.11892
• Monoisotopic Mass: 237.96220586
• SMILES: ClCCS(=O)(=O)c1ccc(Cl)cc1
• Canonical SMILES: ClCCS(=O)(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C8H8Cl2O2S/c9-5-6-13(11,12)8-3-1-7(10)2-4-8/h1-4H,5-6H2
• InChIKey: KXQHTLXSDBXWNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-4-(2-chloroethanesulfonyl)benzene
• IUPAC Traditional name: 1-chloro-4-(2-chloroethanesulfonyl)benzene
• Synonyms: 2-CHLOROETHYL-P-CHLOROPHENYL SULFONE

Database IDs

• CAS Number: 16191-84-7
• PubChem SID: 162096337
• PubChem CID: 27745

CALCULATED PROPERTIES

• Acid pKa: 18.904093
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2342782
• LogD (pH = 7.4): 2.2342782
• Log P: 2.2342782
• Molar Refractivity: 53.7131 cm^3
• Polarizability: 21.94194 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05213347

MP Biomedicals Rare Chemical collection