potassium 1-[(2-phenylethyl)(sulfonato)amino]propan-2-ol

• ChemBase ID: 180842
• Molecular Formular: C11H16KNO4S
• Molecular Mass: 297.41234
• Monoisotopic Mass: 297.04371068
• SMILES: S(=O)(=O)(N(CC(O)C)CCc1ccccc1)[O-].[K+]
• Canonical SMILES: CC(CN(S(=O)(=O)[O-])CCc1ccccc1)O.[K+]
• InChI: InChI=1S/C11H17NO4S.K/c1-10(13)9-12(17(14,15)16)8-7-11-5-3-2-4-6-11;/h2-6,10,13H,7-9H2,1H3,(H,14,15,16);/q;+1/p-1
• InChIKey: PUUIGFHUZKVXJL-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium 1-[(2-phenylethyl)(sulfonato)amino]propan-2-ol
• IUPAC Traditional name: potassium 1-[(2-phenylethyl)(sulfonato)amino]propan-2-ol

Database IDs

• PubChem SID: 164236752
• PubChem CID: 23704754

CALCULATED PROPERTIES

• Acid pKa: -0.73199713
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.605807
• LogD (pH = 7.4): -1.6058666
• Log P: -0.025575073
• Molar Refractivity: 64.0566 cm^3
• Polarizability: 25.845459 Å^3
• Polar Surface Area: 80.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: K+
• Classification: Rare Derivatives of Natural Compounds