sodium 5-chloro-4-methyl-2-nitrobenzene-1-sulfonate

• ChemBase ID: 253184
• Molecular Formular: C7H5ClNNaO5S
• Molecular Mass: 273.62607
• Monoisotopic Mass: 272.94746523
• SMILES: c1(S(=O)(=O)[O-])c([N+](=O)[O-])cc(c(c1)Cl)C.[Na+]
• Canonical SMILES: Clc1cc(c(cc1C)[N+](=O)[O-])S(=O)(=O)[O-].[Na+]
• InChI: InChI=1S/C7H6ClNO5S.Na/c1-4-2-6(9(10)11)7(3-5(4)8)15(12,13)14;/h2-3H,1H3,(H,12,13,14);/q;+1/p-1
• InChIKey: KLRLEMVADKCRFW-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 5-chloro-4-methyl-2-nitrobenzene-1-sulfonate
• IUPAC Traditional name: sodium 5-chloro-4-methyl-2-nitrobenzenesulfonate
• Synonyms: sodium 5-chloro-4-methyl-2-nitrobenzenesulfonate

Database IDs

• MDL Number: MFCD08729242
• PubChem SID: 164309094
• PubChem CID: 16227679

CALCULATED PROPERTIES

• Acid pKa: -3.1898894
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.1647958
• LogD (pH = 7.4): -0.16479601
• Log P: 2.2116027
• Molar Refractivity: 52.7295 cm^3
• Polarizability: 20.636915 Å^3
• Polar Surface Area: 103.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.696

Product Information

• Purity: 95%