2-(ethanesulfonyl)ethan-1-amine hydrochloride

• ChemBase ID: 143868
• Molecular Formular: C4H12ClNO2S
• Molecular Mass: 173.66158
• Monoisotopic Mass: 173.02772731
• SMILES: CCS(=O)(=O)CCN.Cl
• Canonical SMILES: NCCS(=O)(=O)CC.Cl
• InChI: InChI=1S/C4H11NO2S.ClH/c1-2-8(6,7)4-3-5;/h2-5H2,1H3;1H
• InChIKey: JJVIKHZHHSAENR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(ethanesulfonyl)ethan-1-amine hydrochloride
• IUPAC Traditional name: 2-(ethanesulfonyl)ethanamine hydrochloride
• Synonyms: 2-(Ethylsulfonyl)ethanamine hydrochloride

Database IDs

• MDL Number: MFCD09998222
• PubChem SID: 162238085
• PubChem CID: 23061927

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.0324187
• LogD (pH = 7.4): -2.3779626
• Log P: -1.4367691
• Molar Refractivity: 32.6518 cm^3
• Polarizability: 13.832649 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C4H12ClNO2S

DETAILS

Sigma Aldrich - CBR00923

Other Notes
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Legal Information
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