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

• ChemBase ID: 80096
• Molecular Formular: C6H3ClNNaO5S
• Molecular Mass: 259.59949
• Monoisotopic Mass: 258.93181516
• SMILES: S(=O)(=O)(c1cc(ccc1Cl)[N+](=O)[O-])O[Na]
• Canonical SMILES: [Na]OS(=O)(=O)c1cc(ccc1Cl)[N+](=O)[O-]
• 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: Sodium 2-chloro-5-nitrobenzenesulphonate

Database IDs

• CAS Number: 946-30-5
• MDL Number: MFCD00024895
• PubChem SID: 162067216
• PubChem CID: 2775799

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.3274
• LogD (pH = 7.4): 2.3274
• Log P: 2.3274
• Molar Refractivity: 47.5956 cm^3
• Polarizability: 20.921183 Å^3
• Polar Surface Area: 89.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true