4-(ethanesulfonyl)aniline hydrochloride

• ChemBase ID: 255843
• Molecular Formular: C8H12ClNO2S
• Molecular Mass: 221.70438
• Monoisotopic Mass: 221.02772731
• SMILES: S(=O)(=O)(c1ccc(N)cc1)CC.Cl
• Canonical SMILES: CCS(=O)(=O)c1ccc(cc1)N.Cl
• InChI: InChI=1S/C8H11NO2S.ClH/c1-2-12(10,11)8-5-3-7(9)4-6-8;/h3-6H,2,9H2,1H3;1H
• InChIKey: WTYYAXAHNXLQSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09040951
• PubChem SID: 164311753
• PubChem CID: 16196295

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: 213 - 215°C
• Hydrophobicity(logP): 0.503

Product Information

• Purity: 95%