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

• ChemBase ID: 258654
• Molecular Formular: C8H8Cl2OS
• Molecular Mass: 223.11952
• Monoisotopic Mass: 221.96729124
• SMILES: S(=O)(c1ccc(cc1)Cl)CCCl
• Canonical SMILES: ClCCS(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C8H8Cl2OS/c9-5-6-12(11)8-3-1-7(10)2-4-8/h1-4H,5-6H2
• InChIKey: ABPUJGQRGDWCBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-4-(2-chloroethanesulfinyl)benzene
• IUPAC Traditional name: 1-chloro-4-(2-chloroethanesulfinyl)benzene
• Synonyms: 1-chloro-4-[(2-chloroethane)sulfinyl]benzene

Database IDs

• MDL Number: MFCD11857851
• PubChem SID: 164314564
• PubChem CID: 43810794

CALCULATED PROPERTIES

• Acid pKa: 18.680567
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.1273842
• LogD (pH = 7.4): 2.1273842
• Log P: 2.1273842
• Molar Refractivity: 54.6503 cm^3
• Polarizability: 21.3391 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.996

Product Information

• Purity: 95%