sodium 2-chloro-5-nitrobenzene-1-sulfonate

• ChemBase ID: 164471
• Molecular Formular: C6H3ClNNaO5S
• Molecular Mass: 259.59949
• Monoisotopic Mass: 258.93181516
• SMILES: c1(ccc(c(c1)S(=O)(=O)[O-])Cl)[N+](=O)[O-].[Na+]
• Canonical SMILES: [O-][N+](=O)c1ccc(c(c1)S(=O)(=O)[O-])Cl.[Na+]
• InChI: InChI=1S/C6H4ClNO5S.Na/c7-5-2-1-4(8(9)10)3-6(5)14(11,12)13;/h1-3H,(H,11,12,13);/q;+1/p-1
• InChIKey: OUERFXCJVYJQJO-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-chloro-5-nitrobenzene-1-sulfonate
• IUPAC Traditional name: sodium 2-chloro-5-nitrobenzenesulfonate
• Synonyms: 2-Chloro-5-nitrobenzenesulfonic Acid Sodium Salt; 6-Chloro-3-nitrobenzenesulfonic Acid Sodium Salt; Sodium 1-Chloro-4-nitrobenzene-2-sulfonate; Sodium 2-Chloro-5-nitrobenzenesulfonate; Sodium 6-Chloro-3-nitrobenzenesulfonate; 2-Chloro-5-nitrobenzene Sodium Sulphonate

Database IDs

• CAS Number: 946-30-5
• PubChem SID: 162258606
• PubChem CID: 70350

CALCULATED PROPERTIES

• Acid pKa: -3.3945208
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.6782173
• LogD (pH = 7.4): -0.6782174
• Log P: 1.6981814
• Molar Refractivity: 47.6883 cm^3
• Polarizability: 18.9177 Å^3
• Polar Surface Area: 103.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Ethanol; Water
• Apperance: Light-Brown Crystalline Solid