[1-(ethanesulfonyl)propan-2-yl](ethyl)amine

• ChemBase ID: 274160
• Molecular Formular: C7H17NO2S
• Molecular Mass: 179.28038
• Monoisotopic Mass: 179.09799979
• SMILES: S(=O)(=O)(CC(NCC)C)CC
• Canonical SMILES: CCNC(CS(=O)(=O)CC)C
• InChI: InChI=1S/C7H17NO2S/c1-4-8-7(3)6-11(9,10)5-2/h7-8H,4-6H2,1-3H3
• InChIKey: ONINZFLRQKPHGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(ethanesulfonyl)propan-2-yl](ethyl)amine
• IUPAC Traditional name: [1-(ethanesulfonyl)propan-2-yl](ethyl)amine
• Synonyms: [1-(ethanesulfonyl)propan-2-yl](ethyl)amine

Database IDs

• MDL Number: MFCD18785619
• PubChem SID: 164330070
• PubChem CID: 54593046

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.1764324
• LogD (pH = 7.4): -1.595053
• Log P: -0.23080578
• Molar Refractivity: 46.5938 cm^3
• Polarizability: 19.331762 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.03

Product Information

• Purity: 95%