3-methanesulfonylpropan-1-aminium chloride

• ChemBase ID: 51240
• Molecular Formular: C4H12ClNO2S
• Molecular Mass: 173.66158
• Monoisotopic Mass: 173.02772731
• SMILES: S(=O)(=O)(CCC[NH3+])C.[Cl-]
• Canonical SMILES: [NH3+]CCCS(=O)(=O)C.[Cl-]
• InChI: InChI=1S/C4H11NO2S.ClH/c1-8(6,7)4-2-3-5;/h2-5H2,1H3;1H
• InChIKey: VJABSSGXEWXCLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methanesulfonylpropan-1-aminium chloride
• IUPAC Traditional name: 3-methanesulfonylpropan-1-aminium chloride
• Synonyms: 3-Methanesulfonyl-propyl-ammonium; chloride

Database IDs

• CAS Number: 26209-83-6
• MDL Number: MFCD09744144
• PubChem SID: 162056003
• PubChem CID: 49757597

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -4.859723
• LogD (pH = 7.4): -3.822757
• Log P: -1.8858066
• Molar Refractivity: 44.558 cm^3
• Polarizability: 13.783348 Å^3
• Polar Surface Area: 61.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%