disodium 3-sulfonatobenzoate hydrate

• ChemBase ID: 295916
• Molecular Formular: C7H6Na2O6S
• Molecular Mass: 264.16348
• Monoisotopic Mass: 263.96804747
• SMILES: c1cc(cc(c1)S(=O)(=O)[O-])C(=O)[O-].O.[Na+].[Na+]
• Canonical SMILES: [O-]C(=O)c1cccc(c1)S(=O)(=O)[O-].O.[Na+].[Na+]
• InChI: InChI=1S/C7H6O5S.2Na.H2O/c8-7(9)5-2-1-3-6(4-5)13(10,11)12;;;/h1-4H,(H,8,9)(H,10,11,12);;;1H2/q;2*+1;/p-2
• InChIKey: VODZKGQSNPCTAD-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium 3-sulfonatobenzoate hydrate
• IUPAC Traditional name: disodium 3-sulfonatobenzoate hydrate
• Synonyms: 3-Sulfobenzoic acid disodium salt monohydrate; 3-磺酰基苯甲酸二钠盐一水化物

Database IDs

• CAS Number: 14995-40-5
• EC Number: 239-081-4
• MDL Number: MFCD00149379
• PubChem SID: 180681447
• PubChem CID: 2734925

CALCULATED PROPERTIES

• Acid pKa: -2.6890423
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -3.1477158
• LogD (pH = 7.4): -4.7659554
• Log P: 0.81173545
• Molar Refractivity: 53.6521 cm^3
• Polarizability: 17.238201 Å^3
• Polar Surface Area: 97.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 97%