5-bromopentane-1-sulfonic acid sodium

• ChemBase ID: 162995
• Molecular Formular: C5H11BrNaO3S
• Molecular Mass: 254.09781
• Monoisotopic Mass: 252.95099649
• SMILES: BrCCCCCS(=O)(=O)O.[Na]
• Canonical SMILES: BrCCCCCS(=O)(=O)O.[Na]
• InChI: InChI=1S/C5H11BrO3S.Na/c6-4-2-1-3-5-10(7,8)9;/h1-5H2,(H,7,8,9)
• InChIKey: IVGFVQCJAWZSFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromopentane-1-sulfonic acid sodium
• IUPAC Traditional name: 5-bromopentane-1-sulfonic acid sodium
• Synonyms: 5-Bromo-1-pentanesulfonic Acid Sodium Salt; Sodium 5-Bromo-1-pentanesulfonate; 5-Bromo-1-pentanesulfonic Acid Sodium Salt

Database IDs

• CAS Number: 55788-45-9
• PubChem SID: 162257130
• PubChem CID: 71314264

CALCULATED PROPERTIES

• Acid pKa: -1.2010196
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3126864
• LogD (pH = 7.4): -1.3127067
• Log P: 1.0636919
• Molar Refractivity: 43.0931 cm^3
• Polarizability: 17.587538 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dimethylformamide,