sodium 4-chloro-3-nitrobenzene-1-sulfonate hydrate

• ChemBase ID: 79347
• Molecular Formular: C6H5ClNNaO6S
• Molecular Mass: 277.61477
• Monoisotopic Mass: 276.94237985
• SMILES: S(=O)(=O)(c1cc(c(cc1)Cl)[N+](=O)[O-])[O-].[Na+].O
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1Cl)S(=O)(=O)[O-].O.[Na+]
• InChI: InChI=1S/C6H4ClNO5S.Na.H2O/c7-5-2-1-4(14(11,12)13)3-6(5)8(9)10;;/h1-3H,(H,11,12,13);;1H2/q;+1;/p-1
• InChIKey: ZNOWADCBQDTSTJ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 4-chloro-3-nitrobenzene-1-sulfonate hydrate
• IUPAC Traditional name: sodium 4-chloro-3-nitrobenzenesulfonate hydrate
• Synonyms: sodium 4-chloro-3-nitro-1-benzenesulphonate hydrate

Database IDs

• MDL Number: MFCD01313721
• PubChem SID: 162044110
• PubChem CID: 2774993

CALCULATED PROPERTIES

• Acid pKa: -3.3710523
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.67821723
• LogD (pH = 7.4): -0.6782174
• Log P: 1.6981814
• Molar Refractivity: 47.6883 cm^3
• Polarizability: 18.931099 Å^3
• Polar Surface Area: 103.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true