sodium 2-amino-4-sulfobenzene-1-sulfonate

• ChemBase ID: 78203
• Molecular Formular: C6H6NNaO6S2
• Molecular Mass: 275.23471
• Monoisotopic Mass: 274.9534232
• SMILES: S(=O)(=O)(c1ccc(cc1N)S(=O)(=O)O)[O-].[Na+]
• Canonical SMILES: Nc1cc(ccc1S(=O)(=O)[O-])S(=O)(=O)O.[Na+]
• InChI: InChI=1S/C6H7NO6S2.Na/c7-5-3-4(14(8,9)10)1-2-6(5)15(11,12)13;/h1-3H,7H2,(H,8,9,10)(H,11,12,13);/q;+1/p-1
• InChIKey: SYFQTIIOWUIZGU-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-amino-4-sulfobenzene-1-sulfonate
• IUPAC Traditional name: sodium 2-amino-4-sulfobenzenesulfonate
• Synonyms: Aniline-2,5-disulphonic acid monosodium salt; Sodium 2-amino-4-sulphobenzenesulphonate

Database IDs

• CAS Number: 24605-36-5
• MDL Number: MFCD00078393
• PubChem SID: 162043014
• PubChem CID: 44118805

CALCULATED PROPERTIES

• Acid pKa: -3.1401622
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -5.2466946
• LogD (pH = 7.4): -5.2466645
• Log P: -4.8695173
• Molar Refractivity: 50.8817 cm^3
• Polarizability: 20.869045 Å^3
• Polar Surface Area: 137.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant