8-amino-5-[(4-hydroxyphenyl)amino]naphthalene-2-sulfonic acid

• ChemBase ID: 160180
• Molecular Formular: C16H14N2O4S
• Molecular Mass: 330.35836
• Monoisotopic Mass: 330.06742794
• SMILES: c1c(ccc(c1)Nc1ccc(c2c1ccc(c2)S(=O)(=O)O)N)O
• Canonical SMILES: Oc1ccc(cc1)Nc1ccc(c2c1ccc(c2)S(=O)(=O)O)N
• InChI: InChI=1S/C16H14N2O4S/c17-15-7-8-16(18-10-1-3-11(19)4-2-10)13-6-5-12(9-14(13)15)23(20,21)22/h1-9,18-19H,17H2,(H,20,21,22)
• InChIKey: CAUOCGDGBOJRSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-amino-5-[(4-hydroxyphenyl)amino]naphthalene-2-sulfonic acid
• IUPAC Traditional name: 8-amino-5-[(4-hydroxyphenyl)amino]naphthalene-2-sulfonic acid
• Synonyms: 8-Amino-5-(p-hydroxyanilino)-2-naphthalenesulfonic Acid; 8-Amino-5-[(4-hydroxyphenyl)amino]-2-naphthalenesulfonic Acid

Database IDs

• CAS Number: 6357-75-1
• PubChem SID: 162254315
• PubChem CID: 3633985

CALCULATED PROPERTIES

• Acid pKa: -2.1593697
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 1.2439183
• LogD (pH = 7.4): 0.15030584
• Log P: 2.165983
• Molar Refractivity: 88.2982 cm^3
• Polarizability: 34.87304 Å^3
• Polar Surface Area: 112.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - A611570

A diamino substituted nathalenesulfonic acid derivative.