3-(methanesulfonylmethyl)benzene-1-sulfonyl chloride

• ChemBase ID: 244304
• Molecular Formular: C8H9ClO4S2
• Molecular Mass: 268.73766
• Monoisotopic Mass: 267.96307845
• SMILES: S(=O)(=O)(c1cc(CS(=O)(=O)C)ccc1)Cl
• Canonical SMILES: CS(=O)(=O)Cc1cccc(c1)S(=O)(=O)Cl
• InChI: InChI=1S/C8H9ClO4S2/c1-14(10,11)6-7-3-2-4-8(5-7)15(9,12)13/h2-5H,6H2,1H3
• InChIKey: RRBRIKUXEMWEEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16672416
• PubChem SID: 164300214
• PubChem CID: 62086781

CALCULATED PROPERTIES

• Acid pKa: 17.569128
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.52199364
• LogD (pH = 7.4): 0.52199364
• Log P: 0.52199364
• Molar Refractivity: 59.2568 cm^3
• Polarizability: 24.351486 Å^3
• Polar Surface Area: 68.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 142 - 144°C
• Hydrophobicity(logP): -1.702

Product Information

• Purity: 95%