2-chloro-5-methanesulfonylbenzene-1-sulfonyl chloride

• ChemBase ID: 255173
• Molecular Formular: C7H6Cl2O4S2
• Molecular Mass: 289.15614
• Monoisotopic Mass: 287.90845603
• SMILES: S(=O)(=O)(c1cc(S(=O)(=O)C)ccc1Cl)Cl
• Canonical SMILES: Clc1ccc(cc1S(=O)(=O)Cl)S(=O)(=O)C
• InChI: InChI=1S/C7H6Cl2O4S2/c1-14(10,11)5-2-3-6(8)7(4-5)15(9,12)13/h2-4H,1H3
• InChIKey: ZHCBIWRMYWDSNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-methanesulfonylbenzene-1-sulfonyl chloride
• IUPAC Traditional name: 2-chloro-5-methanesulfonylbenzenesulfonyl chloride
• Synonyms: 2-chloro-5-(methylsulfonyl)benzenesulfonyl chloride

Database IDs

• CAS Number: 90084-62-1
• MDL Number: MFCD08445060
• PubChem SID: 164311083
• PubChem CID: 16228482

CALCULATED PROPERTIES

• Acid pKa: 19.672817
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3639021
• LogD (pH = 7.4): 1.3639021
• Log P: 1.3639021
• Molar Refractivity: 59.0606 cm^3
• Polarizability: 24.507809 Å^3
• Polar Surface Area: 68.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 141 - 143°C
• Hydrophobicity(logP): -0.632

Product Information

• Purity: 95%