1-chloro-4-(ethanesulfonyl)benzene

• ChemBase ID: 284835
• Molecular Formular: C8H9ClO2S
• Molecular Mass: 204.67386
• Monoisotopic Mass: 204.00117821
• SMILES: S(=O)(=O)(c1ccc(cc1)Cl)CC
• Canonical SMILES: CCS(=O)(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C8H9ClO2S/c1-2-12(10,11)8-5-3-7(9)4-6-8/h3-6H,2H2,1H3
• InChIKey: FVSFDDWOQCUYKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-4-(ethanesulfonyl)benzene
• IUPAC Traditional name: 1-chloro-4-(ethanesulfonyl)benzene
• Synonyms: 1-chloro-4-(ethanesulfonyl)benzene; 1-Chloro-4-(ethylsulfonyl)benzene

Database IDs

• CAS Number: 7205-80-3
• MDL Number: MFCD00035896
• PubChem SID: 180670366
• PubChem CID: 81622

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9265962
• LogD (pH = 7.4): 1.9265962
• Log P: 1.9265962
• Molar Refractivity: 49.532 cm^3
• Polarizability: 20.053816 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.869

Product Information

• Purity: 95%; 97%