3-(ethanesulfonyl)aniline

• ChemBase ID: 276760
• Molecular Formular: C8H11NO2S
• Molecular Mass: 185.24344
• Monoisotopic Mass: 185.0510496
• SMILES: S(=O)(=O)(c1cc(N)ccc1)CC
• Canonical SMILES: CCS(=O)(=O)c1cccc(c1)N
• InChI: InChI=1S/C8H11NO2S/c1-2-12(10,11)8-5-3-4-7(9)6-8/h3-6H,2,9H2,1H3
• InChIKey: ZCIQLGLOYPISKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(ethanesulfonyl)aniline
• IUPAC Traditional name: 3-(ethanesulfonyl)aniline
• Synonyms: 3-(ethanesulfonyl)aniline

Database IDs

• MDL Number: MFCD11189664
• PubChem SID: 164332670
• PubChem CID: 12744595

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.4932699
• LogD (pH = 7.4): 0.4936211
• Log P: 0.49362558
• Molar Refractivity: 49.4276 cm^3
• Polarizability: 19.295807 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.503

Product Information

• Purity: 95%