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

• ChemBase ID: 105618
• Molecular Formular: C12H20NNaO5S
• Molecular Mass: 313.34567
• Monoisotopic Mass: 313.09598803
• SMILES: O.[Na+].CCN(CCCS(=O)(=O)[O-])c1cccc(OC)c1
• Canonical SMILES: CCN(c1cccc(c1)OC)CCCS(=O)(=O)[O-].O.[Na+]
• InChI: InChI=1S/C12H19NO4S.Na.H2O/c1-3-13(8-5-9-18(14,15)16)11-6-4-7-12(10-11)17-2;;/h4,6-7,10H,3,5,8-9H2,1-2H3,(H,14,15,16);;1H2/q;+1;/p-1
• InChIKey: BEJRJZWNRMXATK-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 3-[ethyl(3-methoxyphenyl)amino]propane-1-sulfonate hydrate
• IUPAC Traditional name: potassium 3-[ethyl(3-methoxyphenyl)amino]propane-1-sulfonate hydrate
• Synonyms: ADPS; N-ETHYL-N-(3-SULFOPROPYL)-3-METHOXYANILINE SODIUM SALT MONOHYDRATE

Database IDs

• CAS Number: 82611-88-9
• PubChem SID: 162092153
• PubChem CID: 44134710

CALCULATED PROPERTIES

• Acid pKa: -0.89131033
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.71895343
• LogD (pH = 7.4): -1.0101316
• Log P: 0.3132852
• Molar Refractivity: 70.1284 cm^3
• Polarizability: 27.735529 Å^3
• Polar Surface Area: 69.67 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 2-8°C

DETAILS

MP Biomedicals - 02193548

Sodium Salt
Monohydrate