2-(ethanesulfonyl)-N-(propan-2-yl)aniline

• ChemBase ID: 285697
• Molecular Formular: C11H17NO2S
• Molecular Mass: 227.32318
• Monoisotopic Mass: 227.09799979
• SMILES: S(=O)(=O)(c1c(NC(C)C)cccc1)CC
• Canonical SMILES: CCS(=O)(=O)c1ccccc1NC(C)C
• InChI: InChI=1S/C11H17NO2S/c1-4-15(13,14)11-8-6-5-7-10(11)12-9(2)3/h5-9,12H,4H2,1-3H3
• InChIKey: ROLYNLKIGJWNQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(ethanesulfonyl)-N-(propan-2-yl)aniline
• IUPAC Traditional name: 2-(ethanesulfonyl)-N-isopropylaniline
• Synonyms: 2-(ethanesulfonyl)-N-(propan-2-yl)aniline

Database IDs

• MDL Number: MFCD12173985
• PubChem SID: 180671228
• PubChem CID: 43453534

CALCULATED PROPERTIES

• Acid pKa: 16.422812
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5686023
• LogD (pH = 7.4): 1.5687113
• Log P: 1.5687126
• Molar Refractivity: 64.0884 cm^3
• Polarizability: 24.811497 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.123

Product Information

• Purity: 95%