[2-(ethanesulfonyl)ethyl](methyl)amine hydrochloride

• ChemBase ID: 55333
• Molecular Formular: C5H14ClNO2S
• Molecular Mass: 187.68816
• Monoisotopic Mass: 187.04337737
• SMILES: S(=O)(=O)(CCNC)CC.Cl
• Canonical SMILES: CNCCS(=O)(=O)CC.Cl
• InChI: InChI=1S/C5H13NO2S.ClH/c1-3-9(7,8)5-4-6-2;/h6H,3-5H2,1-2H3;1H
• InChIKey: DEYJONNLBBVQND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(ethanesulfonyl)ethyl](methyl)amine hydrochloride
• IUPAC Traditional name: [2-(ethanesulfonyl)ethyl](methyl)amine hydrochloride
• Synonyms: [2-(Ethylsulfonyl)ethyl]methylamine hydrochloride; [2-(ethanesulfonyl)ethyl](methyl)amine hydrochloride

Database IDs

• CAS Number: 128696-32-2
• MDL Number: MFCD18071175
• PubChem SID: 162060096
• PubChem CID: 53433680

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.8801625
• LogD (pH = 7.4): -2.2453842
• Log P: -1.0041888
• Molar Refractivity: 37.4264 cm^3
• Polarizability: 15.662954 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 121°C
• Hydrophobicity(logP): -0.808

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%