3-methanesulfonylbenzene-1-sulfonyl chloride

• ChemBase ID: 12303
• Molecular Formular: C7H7ClO4S2
• Molecular Mass: 254.71108
• Monoisotopic Mass: 253.94742838
• SMILES: c1(cc(ccc1)S(=O)(=O)C)S(=O)(=O)Cl
• Canonical SMILES: CS(=O)(=O)c1cccc(c1)S(=O)(=O)Cl
• InChI: InChI=1S/C7H7ClO4S2/c1-13(9,10)6-3-2-4-7(5-6)14(8,11)12/h2-5H,1H3
• InChIKey: CQEFJGDLGWJIRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methanesulfonylbenzene-1-sulfonyl chloride
• IUPAC Traditional name: 3-methanesulfonylbenzenesulfonyl chloride
• Synonyms: 3-(Chlorosulphonyl)phenyl methyl sulphone; 3-(Methylsulphonyl)benzenesulphonyl chloride; 3-Methylsulfonylbenzenesulfonyl chloride; 3-(methylsulfonyl)benzenesulfonyl chloride

Database IDs

• CAS Number: 502625-49-2; 5335-40-0
• MDL Number: MFCD04037968
• PubChem SID: 160975610
• PubChem CID: 220330

CALCULATED PROPERTIES

• Acid pKa: 19.668102
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.7598574
• LogD (pH = 7.4): 0.7598574
• Log P: 0.7598574
• Molar Refractivity: 54.2558 cm^3
• Polarizability: 22.504911 Å^3
• Polar Surface Area: 68.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 87 - 89°C; 93-96°C
• Hydrophobicity(logP): -1.471

Safety Information

• Storage Warning: Corrosive/Store under Argon
• TSCA Listed: false

Product Information

• Purity: 95%