3,5-dimethanesulfonylbenzoyl chloride

• ChemBase ID: 12319
• Molecular Formular: C9H9ClO5S2
• Molecular Mass: 296.74776
• Monoisotopic Mass: 295.95799307
• SMILES: c1(cc(cc(c1)C(=O)Cl)S(=O)(=O)C)S(=O)(=O)C
• Canonical SMILES: ClC(=O)c1cc(cc(c1)S(=O)(=O)C)S(=O)(=O)C
• InChI: InChI=1S/C9H9ClO5S2/c1-16(12,13)7-3-6(9(10)11)4-8(5-7)17(2,14)15/h3-5H,1-2H3
• InChIKey: HVFOLOQLYMETFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethanesulfonylbenzoyl chloride
• IUPAC Traditional name: 3,5-dimethanesulfonylbenzoyl chloride
• Synonyms: 3,5-Bis(methylsulphonyl)benzoyl chloride; 3,5-Bis(methylsulfonyl)benzoyl chloride

Database IDs

• CAS Number: 90649-99-3
• MDL Number: MFCD04037981
• PubChem SID: 160975626
• PubChem CID: 2761105

CALCULATED PROPERTIES

• Acid pKa: 19.351444
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.15522455
• LogD (pH = 7.4): -0.15522455
• Log P: -0.15522455
• Molar Refractivity: 65.1799 cm^3
• Polarizability: 26.251404 Å^3
• Polar Surface Area: 85.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive/Store Cold and under Nitrogen
• TSCA Listed: false