2-methanesulfonylethanimidamide hydrochloride

• ChemBase ID: 239155
• Molecular Formular: C3H9ClN2O2S
• Molecular Mass: 172.63376
• Monoisotopic Mass: 172.00732622
• SMILES: S(=O)(=O)(CC(=N)N)C.Cl
• Canonical SMILES: NC(=N)CS(=O)(=O)C.Cl
• InChI: InChI=1S/C3H8N2O2S.ClH/c1-8(6,7)2-3(4)5;/h2H2,1H3,(H3,4,5);1H
• InChIKey: TZHYSMQYPIUFEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methanesulfonylethanimidamide hydrochloride
• IUPAC Traditional name: 2-methanesulfonylethanimidamide hydrochloride
• Synonyms: 2-methanesulfonylethanimidamide hydrochloride

Database IDs

• MDL Number: MFCD22378684
• PubChem SID: 164295065
• PubChem CID: 18967929

CALCULATED PROPERTIES

• Acid pKa: 14.3297415
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.50582
• LogD (pH = 7.4): -3.984468
• Log P: -2.1035352
• Molar Refractivity: 40.7849 cm^3
• Polarizability: 12.403521 Å^3
• Polar Surface Area: 84.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 194 - 196°C
• Hydrophobicity(logP): -2.271

Product Information

• Purity: 95%