5-amino-4-hydroxybenzene-1,3-disulfonic acid

• ChemBase ID: 288285
• Molecular Formular: C6H7NO7S2
• Molecular Mass: 269.25228
• Monoisotopic Mass: 268.96639357
• SMILES: O=S(=O)(c1cc(N)c(O)c(S(=O)(=O)O)c1)O
• Canonical SMILES: Nc1cc(cc(c1O)S(=O)(=O)O)S(=O)(=O)O
• InChI: InChI=1S/C6H7NO7S2/c7-4-1-3(15(9,10)11)2-5(6(4)8)16(12,13)14/h1-2,8H,7H2,(H,9,10,11)(H,12,13,14)
• InChIKey: HTYRTGGIOAMLRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-4-hydroxybenzene-1,3-disulfonic acid
• IUPAC Traditional name: 5-amino-4-hydroxybenzene-1,3-disulfonic acid
• Synonyms: 5-Amino-4-hydroxybenzene-1,3-disulfonic acid

Database IDs

• CAS Number: 120-98-9
• MDL Number: MFCD00035911
• PubChem SID: 180673816
• PubChem CID: 67127

CALCULATED PROPERTIES

• Acid pKa: -4.422697
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): -4.831393
• LogD (pH = 7.4): -4.899305
• Log P: -2.7206628
• Molar Refractivity: 53.9843 cm^3
• Polarizability: 21.676851 Å^3
• Polar Surface Area: 154.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%