sodium 3-aminobenzene-1-sulfonate

• ChemBase ID: 796877
• Molecular Formular: C6H6NNaO3S
• Molecular Mass: 195.17151
• Monoisotopic Mass: 194.99660834
• SMILES: c1(cc(ccc1)N)S(=O)(=O)[O-].[Na+]
• Canonical SMILES: Nc1cccc(c1)S(=O)(=O)[O-].[Na+]
• InChI: InChI=1S/C6H7NO3S.Na/c7-5-2-1-3-6(4-5)11(8,9)10;/h1-4H,7H2,(H,8,9,10);/q;+1/p-1
• InChIKey: GLXWXYTYBIBBLD-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 3-aminobenzene-1-sulfonate
• IUPAC Traditional name: sodium m-aminobenzenesulfonic acid
• Synonyms: SodiuM 3-aMinobenzenesulfonate

Database IDs

• CAS Number: 1126-34-7

CALCULATED PROPERTIES

• Acid pKa: -3.5112858
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.7885077
• LogD (pH = 7.4): -2.0466268
• Log P: 0.103527404
• Molar Refractivity: 40.2592 cm^3
• Polarizability: 16.02808 Å^3
• Polar Surface Area: 83.22 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%