2-(4-chlorobenzenesulfonyl)ethan-1-ol

• ChemBase ID: 268822
• Molecular Formular: C8H9ClO3S
• Molecular Mass: 220.67326
• Monoisotopic Mass: 219.99609283
• SMILES: S(=O)(=O)(c1ccc(cc1)Cl)CCO
• Canonical SMILES: OCCS(=O)(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C8H9ClO3S/c9-7-1-3-8(4-2-7)13(11,12)6-5-10/h1-4,10H,5-6H2
• InChIKey: PERNWOCEJUZDKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chlorobenzenesulfonyl)ethan-1-ol
• IUPAC Traditional name: 2-(4-chlorobenzenesulfonyl)ethanol
• Synonyms: 2-[(4-chlorobenzene)sulfonyl]ethan-1-ol

Database IDs

• MDL Number: MFCD08059491
• PubChem SID: 164324732
• PubChem CID: 13741111

CALCULATED PROPERTIES

• Acid pKa: 14.883529
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.87968624
• LogD (pH = 7.4): 0.87968624
• Log P: 0.87968624
• Molar Refractivity: 50.6621 cm^3
• Polarizability: 20.72347 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 52 - 54°C
• Hydrophobicity(logP): 0.873

Product Information

• Purity: 95%