3,5-dimethanesulfonylbenzoic acid

• ChemBase ID: 12317
• Molecular Formular: C9H10O6S2
• Molecular Mass: 278.3021
• Monoisotopic Mass: 277.99188004
• SMILES: c1(cc(cc(c1)C(=O)O)S(=O)(=O)C)S(=O)(=O)C
• Canonical SMILES: OC(=O)c1cc(cc(c1)S(=O)(=O)C)S(=O)(=O)C
• InChI: InChI=1S/C9H10O6S2/c1-16(12,13)7-3-6(9(10)11)4-8(5-7)17(2,14)15/h3-5H,1-2H3,(H,10,11)
• InChIKey: QFEITAHBBXTWDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethanesulfonylbenzoic acid
• IUPAC Traditional name: 3,5-dimethanesulfonylbenzoic acid
• Synonyms: 3,5-Bis(methylsulphonyl)benzoic acid; 3,5-Bis(methylsulfonyl)benzoic acid

Database IDs

• CAS Number: 90536-91-7
• MDL Number: MFCD04037979
• PubChem SID: 160975624
• PubChem CID: 2761103

CALCULATED PROPERTIES

• Acid pKa: 3.461824
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.7168992
• LogD (pH = 7.4): -4.0749936
• Log P: -0.68855417
• Molar Refractivity: 61.3214 cm^3
• Polarizability: 24.82525 Å^3
• Polar Surface Area: 105.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false