4-chloro-3-methanesulfonylbenzene-1-sulfonyl chloride

• ChemBase ID: 284830
• Molecular Formular: C7H6Cl2O4S2
• Molecular Mass: 289.15614
• Monoisotopic Mass: 287.90845603
• SMILES: S(=O)(=O)(c1cc(S(=O)(=O)C)c(cc1)Cl)Cl
• Canonical SMILES: Clc1ccc(cc1S(=O)(=O)C)S(=O)(=O)Cl
• InChI: InChI=1S/C7H6Cl2O4S2/c1-14(10,11)7-4-5(15(9,12)13)2-3-6(7)8/h2-4H,1H3
• InChIKey: VVUIJEISLYEVOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-3-methanesulfonylbenzene-1-sulfonyl chloride
• IUPAC Traditional name: 4-chloro-3-methanesulfonylbenzenesulfonyl chloride
• Synonyms: 4-chloro-3-methanesulfonylbenzene-1-sulfonyl chloride

Database IDs

• MDL Number: MFCD20502260
• PubChem SID: 180670361
• PubChem CID: 54596108

CALCULATED PROPERTIES

• Acid pKa: 19.583656
• 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: 24.5058 Å^3
• Polar Surface Area: 68.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.632

Product Information

• Purity: 95%