sodium 3-(2-chloroethoxy)propane-1-sulfonate

• ChemBase ID: 83357
• Molecular Formular: C5H10ClNaO4S
• Molecular Mass: 224.63827
• Monoisotopic Mass: 223.98860176
• SMILES: S(=O)(=O)(O[Na])CCCOCCCl
• Canonical SMILES: ClCCOCCCS(=O)(=O)O[Na]
• InChI: InChI=1S/C5H11ClO4S.Na/c6-2-4-10-3-1-5-11(7,8)9;/h1-5H2,(H,7,8,9);/q;+1/p-1
• InChIKey: VIKRYNSWUCJIPS-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 3-(2-chloroethoxy)propane-1-sulfonate
• IUPAC Traditional name: sodium 3-(2-chloroethoxy)propane-1-sulfonate
• Synonyms: Chloroethoxypropapane sodium sulphonate

Database IDs

• MDL Number: MFCD00151437
• PubChem SID: 162070475
• PubChem CID: 2780158

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.5162
• LogD (pH = 7.4): 0.5162
• Log P: 0.5162
• Molar Refractivity: 40.6931 cm^3
• Polarizability: 19.218985 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true