(2-chloroethanesulfinyl)benzene

• ChemBase ID: 258505
• Molecular Formular: C8H9ClOS
• Molecular Mass: 188.67446
• Monoisotopic Mass: 188.00626359
• SMILES: S(=O)(c1ccccc1)CCCl
• Canonical SMILES: ClCCS(=O)c1ccccc1
• InChI: InChI=1S/C8H9ClOS/c9-6-7-11(10)8-4-2-1-3-5-8/h1-5H,6-7H2
• InChIKey: XNUCQTSEDXYZCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-chloroethanesulfinyl)benzene
• IUPAC Traditional name: (2-chloroethanesulfinyl)benzene
• Synonyms: [(2-chloroethyl)sulfinyl]benzene

Database IDs

• CAS Number: 27998-60-3
• MDL Number: MFCD00040896
• PubChem SID: 164314415
• PubChem CID: 99293

CALCULATED PROPERTIES

• Acid pKa: 18.681692
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.5233395
• LogD (pH = 7.4): 1.5233395
• Log P: 1.5233395
• Molar Refractivity: 49.8455 cm^3
• Polarizability: 19.42837 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 34 - 36°C
• Hydrophobicity(logP): 1.143

Product Information

• Purity: 95%