4-chloro-3-(ethanesulfonyl)benzene-1-sulfonyl chloride

• ChemBase ID: 284827
• Molecular Formular: C8H8Cl2O4S2
• Molecular Mass: 303.18272
• Monoisotopic Mass: 301.9241061
• SMILES: S(=O)(=O)(c1cc(S(=O)(=O)CC)c(cc1)Cl)Cl
• Canonical SMILES: CCS(=O)(=O)c1cc(ccc1Cl)S(=O)(=O)Cl
• InChI: InChI=1S/C8H8Cl2O4S2/c1-2-15(11,12)8-5-6(16(10,13)14)3-4-7(8)9/h3-5H,2H2,1H3
• InChIKey: IHAIRACGEFCZAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-3-(ethanesulfonyl)benzene-1-sulfonyl chloride
• IUPAC Traditional name: 4-chloro-3-(ethanesulfonyl)benzenesulfonyl chloride
• Synonyms: 4-chloro-3-(ethanesulfonyl)benzene-1-sulfonyl chloride

Database IDs

• MDL Number: MFCD20502257
• PubChem SID: 180670358
• PubChem CID: 54596105

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8728993
• LogD (pH = 7.4): 1.8728993
• Log P: 1.8728993
• Molar Refractivity: 63.7262 cm^3
• Polarizability: 26.314762 Å^3
• Polar Surface Area: 68.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.103

Product Information

• Purity: 95%