sodium 2-bromo(2H4)ethane-1-sulfonate

• ChemBase ID: 177808
• Molecular Formular: C2H4BrNaO3S
• Molecular Mass: 211.01013
• Monoisotopic Mass: 209.89622127
• SMILES: BrCCS(=O)(=O)[O-].[Na+]
• Canonical SMILES: BrCCS(=O)(=O)[O-].[Na+]
• InChI: InChI=1S/C2H5BrO3S.Na/c3-1-2-7(4,5)6;/h1-2H2,(H,4,5,6);/q;+1/p-1
• InChIKey: HNFOAHXBHLWKNF-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-bromo(^2H₄)ethane-1-sulfonate
• IUPAC Traditional name: sodium 2-bromo(^2H₄)ethanesulfonate
• Synonyms: Sodium 2-Bromoethane-1-sulfonate-d4; Sodium Bromoethanesulfonate-d4

Database IDs

• CAS Number: 1189914-19-9
• PubChem SID: 164233718
• PubChem CID: 45040409

CALCULATED PROPERTIES

• Acid pKa: -1.6962752
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.3345914
• LogD (pH = 7.4): -2.334598
• Log P: 0.041800756
• Molar Refractivity: 27.8604 cm^3
• Polarizability: 12.170711 Å^3
• Polar Surface Area: 57.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol; Water
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - S615152

Labelled 2-Bromoethanesulfonic Acid Sodium Salt (B684290).