methyl 3,5-dimethanesulfonylbenzoate

• ChemBase ID: 91848
• Molecular Formular: C10H12O6S2
• Molecular Mass: 292.32868
• Monoisotopic Mass: 292.0075301
• SMILES: S(=O)(=O)(c1cc(cc(c1)C(=O)OC)S(=O)(=O)C)C
• Canonical SMILES: COC(=O)c1cc(cc(c1)S(=O)(=O)C)S(=O)(=O)C
• InChI: InChI=1S/C10H12O6S2/c1-16-10(11)7-4-8(17(2,12)13)6-9(5-7)18(3,14)15/h4-6H,1-3H3
• InChIKey: VEYRKQXERAAYHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3,5-dimethanesulfonylbenzoate
• IUPAC Traditional name: methyl 3,5-dimethanesulfonylbenzoate
• Synonyms: Methyl 3,5-bis(methylsulphonyl)benzoate

Database IDs

• MDL Number: MFCD04037982
• PubChem SID: 162078546
• PubChem CID: 3387316

CALCULATED PROPERTIES

• Acid pKa: 19.349222
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.34266013
• LogD (pH = 7.4): -0.34266013
• Log P: -0.34266013
• Molar Refractivity: 66.0905 cm^3
• Polarizability: 26.874743 Å^3
• Polar Surface Area: 94.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant