1-chloro-2,4-dimethanesulfonylbenzene

• ChemBase ID: 229232
• Molecular Formular: C8H9ClO4S2
• Molecular Mass: 268.73766
• Monoisotopic Mass: 267.96307845
• SMILES: S(=O)(=O)(c1cc(S(=O)(=O)C)ccc1Cl)C
• Canonical SMILES: Clc1ccc(cc1S(=O)(=O)C)S(=O)(=O)C
• InChI: InChI=1S/C8H9ClO4S2/c1-14(10,11)6-3-4-7(9)8(5-6)15(2,12)13/h3-5H,1-2H3
• InChIKey: UKDQQMUWOMVLCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-2,4-dimethanesulfonylbenzene
• IUPAC Traditional name: 1-chloro-2,4-dimethanesulfonylbenzene
• Synonyms: 1-Chloro-2,4-bis-methanesulfonyl-benzene

Database IDs

• CAS Number: 17481-98-0
• MDL Number: MFCD00159187
• PubChem SID: 164285142
• PubChem CID: 609765

CALCULATED PROPERTIES

• Acid pKa: 19.327972
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.25790757
• LogD (pH = 7.4): 0.25790757
• Log P: 0.25790757
• Molar Refractivity: 58.87 cm^3
• Polarizability: 24.341715 Å^3
• Polar Surface Area: 68.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 176 - 178°C
• Hydrophobicity(logP): 0.26

Product Information

• Purity: 95%