sodium 4-chlorobenzene-1-sulfonate

• ChemBase ID: 251170
• Molecular Formular: C6H4ClNaO3S
• Molecular Mass: 214.60193
• Monoisotopic Mass: 213.94673695
• SMILES: S(=O)(=O)(c1ccc(cc1)Cl)[O-].[Na+]
• Canonical SMILES: Clc1ccc(cc1)S(=O)(=O)[O-].[Na+]
• InChI: InChI=1S/C6H5ClO3S.Na/c7-5-1-3-6(4-2-5)11(8,9)10;/h1-4H,(H,8,9,10);/q;+1/p-1
• InChIKey: XLKHCFJHGIAKFX-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 4-chlorobenzene-1-sulfonate
• IUPAC Traditional name: sodium 4-chlorobenzenesulfonate
• Synonyms: sodium 4-chlorobenzene-1-sulfonate

Database IDs

• CAS Number: 5138-90-9
• PubChem SID: 164307080
• PubChem CID: 517331

CALCULATED PROPERTIES

• Acid pKa: -2.9399114
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.6182012
• LogD (pH = 7.4): -0.61820155
• Log P: 1.7581972
• Molar Refractivity: 40.3636 cm^3
• Polarizability: 16.811232 Å^3
• Polar Surface Area: 57.2 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -3.072

Product Information

• Purity: 95%