2-(benzenesulfonyl)ethane-1-sulfonyl chloride

• ChemBase ID: 277199
• Molecular Formular: C8H9ClO4S2
• Molecular Mass: 268.73766
• Monoisotopic Mass: 267.96307845
• SMILES: S(=O)(=O)(CCS(=O)(=O)c1ccccc1)Cl
• Canonical SMILES: O=S(=O)(c1ccccc1)CCS(=O)(=O)Cl
• InChI: InChI=1S/C8H9ClO4S2/c9-15(12,13)7-6-14(10,11)8-4-2-1-3-5-8/h1-5H,6-7H2
• InChIKey: DEGAJMGMZJLZPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(benzenesulfonyl)ethane-1-sulfonyl chloride
• IUPAC Traditional name: 2-(benzenesulfonyl)ethanesulfonyl chloride
• Synonyms: 2-(benzenesulfonyl)ethane-1-sulfonyl chloride

Database IDs

• MDL Number: MFCD20441513
• PubChem SID: 164333109
• PubChem CID: 12404833

CALCULATED PROPERTIES

• Acid pKa: 18.24842
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.7514306
• LogD (pH = 7.4): 0.7514306
• Log P: 0.7514306
• Molar Refractivity: 57.823 cm^3
• Polarizability: 24.36136 Å^3
• Polar Surface Area: 68.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 172 - 174°C
• Hydrophobicity(logP): -0.387

Product Information

• Purity: 95%