3-(ethanesulfonyl)benzene-1-sulfonyl chloride

• ChemBase ID: 237765
• Molecular Formular: C8H9ClO4S2
• Molecular Mass: 268.73766
• Monoisotopic Mass: 267.96307845
• SMILES: S(=O)(=O)(c1cc(S(=O)(=O)CC)ccc1)Cl
• Canonical SMILES: CCS(=O)(=O)c1cccc(c1)S(=O)(=O)Cl
• InChI: InChI=1S/C8H9ClO4S2/c1-2-14(10,11)7-4-3-5-8(6-7)15(9,12)13/h3-6H,2H2,1H3
• InChIKey: JRQHHZNOHIKOCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(ethanesulfonyl)benzene-1-sulfonyl chloride
• IUPAC Traditional name: 3-(ethanesulfonyl)benzenesulfonyl chloride
• Synonyms: 3-(ethanesulfonyl)benzene-1-sulfonyl chloride

Database IDs

• MDL Number: MFCD10034234
• PubChem SID: 164293675
• PubChem CID: 64431987

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2688546
• LogD (pH = 7.4): 1.2688546
• Log P: 1.2688546
• Molar Refractivity: 58.9214 cm^3
• Polarizability: 24.320541 Å^3
• Polar Surface Area: 68.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 92 - 94°C
• Hydrophobicity(logP): -0.942

Product Information

• Purity: 95%