4-hydroxybenzene-1,3-disulfonic acid

• ChemBase ID: 53541
• Molecular Formular: C6H6O7S2
• Molecular Mass: 254.23764
• Monoisotopic Mass: 253.95549453
• SMILES: S(=O)(=O)(c1cc(S(=O)(=O)O)ccc1O)O
• Canonical SMILES: Oc1ccc(cc1S(=O)(=O)O)S(=O)(=O)O
• InChI: InChI=1S/C6H6O7S2/c7-5-2-1-4(14(8,9)10)3-6(5)15(11,12)13/h1-3,7H,(H,8,9,10)(H,11,12,13)
• InChIKey: JXBUOZMYKQDZFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxybenzene-1,3-disulfonic acid
• IUPAC Traditional name: 4-hydroxybenzene-1,3-disulfonic acid
• Synonyms: 4-Hydroxy-1,3-benzenedisulfonic acid

Database IDs

• CAS Number: 96-77-5
• MDL Number: MFCD00152742
• PubChem SID: 162058304
• PubChem CID: 66787

CALCULATED PROPERTIES

• Acid pKa: -3.3933558
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -4.071304
• LogD (pH = 7.4): -4.071401
• Log P: 0.68149394
• Molar Refractivity: 49.2839 cm^3
• Polarizability: 20.495977 Å^3
• Polar Surface Area: 128.97 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false