2,4-dichloro-1-(2-chloroethanesulfonyl)benzene

• ChemBase ID: 82774
• Molecular Formular: C8H7Cl3O2S
• Molecular Mass: 273.56398
• Monoisotopic Mass: 271.9232335
• SMILES: S(=O)(=O)(c1c(cc(cc1)Cl)Cl)CCCl
• Canonical SMILES: ClCCS(=O)(=O)c1ccc(cc1Cl)Cl
• InChI: InChI=1S/C8H7Cl3O2S/c9-3-4-14(12,13)8-2-1-6(10)5-7(8)11/h1-2,5H,3-4H2
• InChIKey: HAHKIQPDEDLHDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dichloro-1-(2-chloroethanesulfonyl)benzene
• IUPAC Traditional name: 2,4-dichloro-1-(2-chloroethanesulfonyl)benzene
• Synonyms: 2,4-dichloro-1-[(2-chloroethyl)sulphonyl]benzene

Database IDs

• CAS Number: 175203-30-2
• MDL Number: MFCD00068071
• PubChem SID: 162069893
• PubChem CID: 2779070

CALCULATED PROPERTIES

• Acid pKa: 18.819975
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8383229
• LogD (pH = 7.4): 2.8383229
• Log P: 2.8383229
• Molar Refractivity: 58.5179 cm^3
• Polarizability: 23.92574 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true