4-(ethanesulfonyl)aniline

• ChemBase ID: 243727
• Molecular Formular: C8H11NO2S
• Molecular Mass: 185.24344
• Monoisotopic Mass: 185.0510496
• SMILES: S(=O)(=O)(c1ccc(N)cc1)CC
• Canonical SMILES: CCS(=O)(=O)c1ccc(cc1)N
• InChI: InChI=1S/C8H11NO2S/c1-2-12(10,11)8-5-3-7(9)4-6-8/h3-6H,2,9H2,1H3
• InChIKey: CBJKYWQOFCTMLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(ethanesulfonyl)aniline
• IUPAC Traditional name: 4-(ethanesulfonyl)aniline
• Synonyms: 4-(ethylsulfonyl)aniline

Database IDs

• CAS Number: 6334-01-6
• MDL Number: MFCD01670261
• PubChem SID: 164299637
• PubChem CID: 22795

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.49351943
• LogD (pH = 7.4): 0.49362424
• Log P: 0.49362558
• Molar Refractivity: 49.4276 cm^3
• Polarizability: 19.295015 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 194 - 196°C
• Hydrophobicity(logP): 0.503

Product Information

• Purity: 95%