sodium 2,4-diaminobenzene-1-sulfonate

• ChemBase ID: 89369
• Molecular Formular: C6H7N2NaO3S
• Molecular Mass: 210.18615
• Monoisotopic Mass: 210.00750738
• SMILES: Nc1c(ccc(c1)N)S(=O)(=O)[O-].[Na+]
• Canonical SMILES: Nc1ccc(c(c1)N)S(=O)(=O)[O-].[Na+]
• InChI: InChI=1S/C6H8N2O3S.Na/c7-4-1-2-6(5(8)3-4)12(9,10)11;/h1-3H,7-8H2,(H,9,10,11);/q;+1/p-1
• InChIKey: WYSWTEPAYPNWDV-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2,4-diaminobenzene-1-sulfonate
• IUPAC Traditional name: sodium 2,4-diaminobenzenesulfonate
• Synonyms: Sodium 2,4-diaminobenzenesulphonate; SodiuM 2,4-diaMinobenzenesulfonate

Database IDs

• CAS Number: 3177-22-8
• MDL Number: MFCD00774704
• PubChem SID: 162076249
• PubChem CID: 23678866

CALCULATED PROPERTIES

• Acid pKa: -4.7353497
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.4790154
• LogD (pH = 7.4): -2.8717892
• Log P: -0.7937633
• Molar Refractivity: 44.9596 cm^3
• Polarizability: 17.19679 Å^3
• Polar Surface Area: 109.24 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%