1,3-dimethanesulfonylbenzene

• ChemBase ID: 92762
• Molecular Formular: C8H10O4S2
• Molecular Mass: 234.2926
• Monoisotopic Mass: 234.0020508
• SMILES: S(=O)(=O)(c1cc(ccc1)S(=O)(=O)C)C
• Canonical SMILES: CS(=O)(=O)c1cccc(c1)S(=O)(=O)C
• InChI: InChI=1S/C8H10O4S2/c1-13(9,10)7-4-3-5-8(6-7)14(2,11)12/h3-6H,1-2H3
• InChIKey: ULPSIJNRIUSOBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethanesulfonylbenzene
• IUPAC Traditional name: 1,3-dimethanesulfonylbenzene
• Synonyms: 1,3-Di(methylsulphonyl)benzene

Database IDs

• MDL Number: MFCD08543442
• PubChem SID: 162079460
• PubChem CID: 12719221

CALCULATED PROPERTIES

• Acid pKa: 19.370388
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.3461371
• LogD (pH = 7.4): -0.3461371
• Log P: -0.3461371
• Molar Refractivity: 54.0652 cm^3
• Polarizability: 22.363644 Å^3
• Polar Surface Area: 68.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant