6-aminonaphthalene-1-sulfonic acid

• ChemBase ID: 235699
• Molecular Formular: C10H9NO3S
• Molecular Mass: 223.24836
• Monoisotopic Mass: 223.03031415
• SMILES: S(=O)(=O)(c1c2c(cc(cc2)N)ccc1)O
• Canonical SMILES: Nc1ccc2c(c1)cccc2S(=O)(=O)O
• InChI: InChI=1S/C10H9NO3S/c11-8-4-5-9-7(6-8)2-1-3-10(9)15(12,13)14/h1-6H,11H2,(H,12,13,14)
• InChIKey: YUNBHHWDQDGWHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-aminonaphthalene-1-sulfonic acid
• IUPAC Traditional name: 6-aminonaphthalene-1-sulfonic acid
• Synonyms: 6-aminonaphthalene-1-sulfonic acid; 6-amino-1-Naphthalenesulfonic acid

Database IDs

• CAS Number: 81-05-0
• MDL Number: MFCD00035724
• PubChem SID: 164291609
• PubChem CID: 66470

CALCULATED PROPERTIES

• Acid pKa: -1.8420228
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.47117165
• LogD (pH = 7.4): -1.0458342
• Log P: 1.0920961
• Molar Refractivity: 57.8311 cm^3
• Polarizability: 23.540155 Å^3
• Polar Surface Area: 80.39 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.698

Product Information

• Purity: 95%; 95+%; 97%