sodium 2-chloroethane-1-sulfonate

• ChemBase ID: 273326
• Molecular Formular: C2H4ClNaO3S
• Molecular Mass: 166.55913
• Monoisotopic Mass: 165.94673695
• SMILES: S(=O)(=O)([O-])CCCl.[Na+]
• Canonical SMILES: ClCCS(=O)(=O)[O-].[Na+]
• InChI: InChI=1S/C2H5ClO3S.Na/c3-1-2-7(4,5)6;/h1-2H2,(H,4,5,6);/q;+1/p-1
• InChIKey: BVIXLMYIFZGRBH-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-chloroethane-1-sulfonate
• IUPAC Traditional name: sodium 2-chloroethanesulfonate
• Synonyms: 2-Chloroethanesulfonic acid sodium salt hydrate; Sodium 2-chloroethanesulfonate hydrate; sodium 2-chloroethane-1-sulfonate; 水合2-氯乙烷磺酸钠

Database IDs

• CAS Number: 15484-44-3
• EC Number: 239-508-4
• MDL Number: MFCD00007531
• Beilstein Number: 5649202
• PubChem SID: 164329236
• PubChem CID: 23672303

CALCULATED PROPERTIES

• Acid pKa: -1.8801492
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.520089
• LogD (pH = 7.4): -2.5200932
• Log P: -0.1436945
• Molar Refractivity: 24.8769 cm^3
• Polarizability: 11.043587 Å^3
• Polar Surface Area: 57.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ca 292°C dec.
• Hydrophobicity(logP): -1.17

Safety Information

• Storage Warning: Hygroscopic
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 98+% (dry wt.), water <10%