5-chloro-2-(methanesulfonylmethyl)benzene-1-sulfonyl chloride

• ChemBase ID: 246996
• Molecular Formular: C8H8Cl2O4S2
• Molecular Mass: 303.18272
• Monoisotopic Mass: 301.9241061
• SMILES: S(=O)(=O)(c1c(CS(=O)(=O)C)ccc(c1)Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1)S(=O)(=O)Cl)CS(=O)(=O)C
• InChI: InChI=1S/C8H8Cl2O4S2/c1-15(11,12)5-6-2-3-7(9)4-8(6)16(10,13)14/h2-4H,5H2,1H3
• InChIKey: DKPQKLFXNIMRBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-(methanesulfonylmethyl)benzene-1-sulfonyl chloride
• IUPAC Traditional name: 5-chloro-2-(methanesulfonylmethyl)benzenesulfonyl chloride
• Synonyms: 5-chloro-2-(methanesulfonylmethyl)benzene-1-sulfonyl chloride

Database IDs

• MDL Number: MFCD21235080
• PubChem SID: 164302906
• PubChem CID: 65437700

CALCULATED PROPERTIES

• Acid pKa: 16.271515
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1260383
• LogD (pH = 7.4): 1.1260383
• Log P: 1.1260383
• Molar Refractivity: 64.0616 cm^3
• Polarizability: 26.315594 Å^3
• Polar Surface Area: 68.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 103 - 105°C
• Hydrophobicity(logP): -0.989

Product Information

• Purity: 95%