sodium 4-aminobenzene-1-sulfonate

• ChemBase ID: 104657
• Molecular Formular: C6H6NNaO3S
• Molecular Mass: 195.17151
• Monoisotopic Mass: 194.99660834
• SMILES: [Na+].Nc1ccc(cc1)S(=O)(=O)[O-]
• Canonical SMILES: Nc1ccc(cc1)S(=O)(=O)[O-].[Na+]
• InChI: InChI=1S/C6H7NO3S.Na/c7-5-1-3-6(4-2-5)11(8,9)10;/h1-4H,7H2,(H,8,9,10);/q;+1/p-1
• InChIKey: KSVSZLXDULFGDQ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 4-aminobenzene-1-sulfonate
• IUPAC Traditional name: sodium 4-aminobenzenesulfonate; potassium 4-aminobenzenesulfonate
• Synonyms: Sodium 4-aminobenzenesulfonate; 4-Aminobenzenesulfonic acid; SULFANILIC ACID SODIUM SALT

Database IDs

• CAS Number: 515-74-2; 6106-22-5
• MDL Number: MFCD00064394
• PubChem SID: 162091958
• PubChem CID: 23664644

CALCULATED PROPERTIES

• Acid pKa: -3.3874066
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.914855
• LogD (pH = 7.4): -2.0491557
• Log P: 0.1031934
• Molar Refractivity: 40.2592 cm^3
• Polarizability: 16.027113 Å^3
• Polar Surface Area: 83.22 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: Room Temperature (15-30°C)

Product Information

• Purity: 95+%

DETAILS

MP Biomedicals - 02156716

Sodium Salt