2-(2-aminoethanesulfonyl)-2-methylpropane hydrochloride

• ChemBase ID: 274240
• Molecular Formular: C6H16ClNO2S
• Molecular Mass: 201.71474
• Monoisotopic Mass: 201.05902744
• SMILES: S(=O)(=O)(C(C)(C)C)CCN.Cl
• Canonical SMILES: NCCS(=O)(=O)C(C)(C)C.Cl
• InChI: InChI=1S/C6H15NO2S.ClH/c1-6(2,3)10(8,9)5-4-7;/h4-5,7H2,1-3H3;1H
• InChIKey: YHZAXXFGKJJFPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-aminoethanesulfonyl)-2-methylpropane hydrochloride
• IUPAC Traditional name: 2-(2-aminoethanesulfonyl)-2-methylpropane hydrochloride
• Synonyms: 2-[(2-aminoethane)sulfonyl]-2-methylpropane hydrochloride

Database IDs

• MDL Number: MFCD18838762
• PubChem SID: 164330150
• PubChem CID: 54593087

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.0304558
• LogD (pH = 7.4): -1.375832
• Log P: -0.43523905
• Molar Refractivity: 41.5428 cm^3
• Polarizability: 17.496235 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C
• Hydrophobicity(logP): -0.405

Product Information

• Purity: 95%