4-aminobenzene-1,3-disulfonic acid

• ChemBase ID: 294514
• Molecular Formular: C6H7NO6S2
• Molecular Mass: 253.25288
• Monoisotopic Mass: 252.97147895
• SMILES: Nc1c(cc(cc1)S(=O)(=O)O)S(=O)(=O)O
• Canonical SMILES: Nc1ccc(cc1S(=O)(=O)O)S(=O)(=O)O
• InChI: InChI=1S/C6H7NO6S2/c7-5-2-1-4(14(8,9)10)3-6(5)15(11,12)13/h1-3H,7H2,(H,8,9,10)(H,11,12,13)
• InChIKey: IMUUNYPYNWXUBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-aminobenzene-1,3-disulfonic acid
• IUPAC Traditional name: 4-aminobenzene-1,3-disulfonic acid
• Synonyms: 4-Aminobenzene-1,3-disulfonic acid

Database IDs

• CAS Number: 137-51-9
• MDL Number: MFCD00035903
• PubChem SID: 180680045
• PubChem CID: 67304

CALCULATED PROPERTIES

• Acid pKa: -3.1443706
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -5.2466784
• LogD (pH = 7.4): -5.2466645
• Log P: -4.872752
• Molar Refractivity: 52.0034 cm^3
• Polarizability: 20.966398 Å^3
• Polar Surface Area: 134.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%