sodium 3-[ethyl(phenyl)amino]propane-1-sulfonate

• ChemBase ID: 105617
• Molecular Formular: C11H16NNaO3S
• Molecular Mass: 265.30441
• Monoisotopic Mass: 265.07485866
• SMILES: [Na+].CCN(CCCS(=O)(=O)[O-])c1ccccc1
• Canonical SMILES: CCN(c1ccccc1)CCCS(=O)(=O)[O-].[Na+]
• InChI: InChI=1S/C11H17NO3S.Na/c1-2-12(9-6-10-16(13,14)15)11-7-4-3-5-8-11;/h3-5,7-8H,2,6,9-10H2,1H3,(H,13,14,15);/q;+1/p-1
• InChIKey: FFJBIXKLISICDT-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 3-[ethyl(phenyl)amino]propane-1-sulfonate
• IUPAC Traditional name: potassium 3-[ethyl(phenyl)amino]propane-1-sulfonate
• Synonyms: ALPS; N-ETHYL-N-(3-SULFOPROPYL) ANILINE SODIUM SALT

Database IDs

• CAS Number: 82611-85-6
• PubChem SID: 162093635
• PubChem CID: 23685294

CALCULATED PROPERTIES

• Acid pKa: -0.54191303
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.0058017173
• LogD (pH = 7.4): -0.8130447
• Log P: 0.4725316
• Molar Refractivity: 63.6652 cm^3
• Polarizability: 25.19567 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 0°C, Protect from light

DETAILS

MP Biomedicals - 02193547

Sodium Salt