3,5-dimethanesulfonylbenzene-1-sulfonyl chloride

• ChemBase ID: 12314
• Molecular Formular: C8H9ClO6S3
• Molecular Mass: 332.80146
• Monoisotopic Mass: 331.92497869
• SMILES: c1(cc(cc(c1)S(=O)(=O)Cl)S(=O)(=O)C)S(=O)(=O)C
• Canonical SMILES: CS(=O)(=O)c1cc(cc(c1)S(=O)(=O)Cl)S(=O)(=O)C
• InChI: InChI=1S/C8H9ClO6S3/c1-16(10,11)6-3-7(17(2,12)13)5-8(4-6)18(9,14)15/h3-5H,1-2H3
• InChIKey: YLMOZIYTYSWBAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethanesulfonylbenzene-1-sulfonyl chloride
• IUPAC Traditional name: 3,5-dimethanesulfonylbenzenesulfonyl chloride
• Synonyms: 3,5-Bis(methylsulfonyl)benzenesulfonyl chloride; 3,5-Bis(methylsulphonyl)benzenesulphonyl chloride

Database IDs

• CAS Number: 849035-99-0
• MDL Number: MFCD04037976
• PubChem SID: 160975621
• PubChem CID: 2761100

CALCULATED PROPERTIES

• Acid pKa: 18.39577
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.39983407
• LogD (pH = 7.4): -0.39983407
• Log P: -0.39983407
• Molar Refractivity: 68.2594 cm^3
• Polarizability: 28.622658 Å^3
• Polar Surface Area: 102.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false

Product Information

• Purity: 90%