ethyl[2-(4-methylbenzenesulfonyl)ethyl]amine

• ChemBase ID: 101610
• Molecular Formular: C11H17NO2S
• Molecular Mass: 227.32318
• Monoisotopic Mass: 227.09799979
• SMILES: S(=O)(=O)(c1ccc(cc1)C)CCNCC
• Canonical SMILES: CCNCCS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C11H17NO2S/c1-3-12-8-9-15(13,14)11-6-4-10(2)5-7-11/h4-7,12H,3,8-9H2,1-2H3
• InChIKey: FQDYSHSSSNRQFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl[2-(4-methylbenzenesulfonyl)ethyl]amine
• IUPAC Traditional name: ethyl[2-(4-methylbenzenesulfonyl)ethyl]amine
• Synonyms: N1-ethyl-2-[(4-methylphenyl)sulfonyl]ethan-1-amine

Database IDs

• CAS Number: 16191-76-7
• MDL Number: MFCD00728633
• PubChem SID: 162088562
• PubChem CID: 1673338

CALCULATED PROPERTIES

• Acid pKa: 19.267294
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2134917
• LogD (pH = 7.4): 0.49967238
• Log P: 1.4715695
• Molar Refractivity: 62.0792 cm^3
• Polarizability: 25.11832 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 90%