3-[(propan-2-yloxy)sulfonyl]propan-1-aminium chloride

• ChemBase ID: 171862
• Molecular Formular: C6H16ClNO3S
• Molecular Mass: 217.71414
• Monoisotopic Mass: 217.05394206
• SMILES: C(CCS(=O)(=O)OC(C)C)[NH3+].[Cl-]
• Canonical SMILES: [NH3+]CCCS(=O)(=O)OC(C)C.[Cl-]
• InChI: InChI=1S/C6H15NO3S.ClH/c1-6(2)10-11(8,9)5-3-4-7;/h6H,3-5,7H2,1-2H3;1H
• InChIKey: XTMXWGSGRMYYKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(propan-2-yloxy)sulfonyl]propan-1-aminium chloride
• IUPAC Traditional name: 3-(isopropoxysulfonyl)propan-1-aminium chloride
• Synonyms: Isopropyl 3-Aminopropane-1-sulfonate Hydrochloride Salt

Database IDs

• PubChem SID: 164227772
• PubChem CID: 71749591

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.4169824
• LogD (pH = 7.4): -2.9725945
• Log P: -0.39386472
• Molar Refractivity: 54.413 cm^3
• Polarizability: 18.176327 Å^3
• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - I824150

An alkyl sulphonate impurity.