2-(ethanesulfonyl)aniline

• ChemBase ID: 256128
• Molecular Formular: C8H11NO2S
• Molecular Mass: 185.24344
• Monoisotopic Mass: 185.0510496
• SMILES: S(=O)(=O)(c1c(N)cccc1)CC
• Canonical SMILES: CCS(=O)(=O)c1ccccc1N
• InChI: InChI=1S/C8H11NO2S/c1-2-12(10,11)8-6-4-3-5-7(8)9/h3-6H,2,9H2,1H3
• InChIKey: SIIUERHMYOPFQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(ethanesulfonyl)aniline
• IUPAC Traditional name: 2-(ethanesulfonyl)aniline
• Synonyms: 2-(ethylsulfonyl)aniline

Database IDs

• MDL Number: MFCD09945923
• PubChem SID: 164312038
• PubChem CID: 12646362

CALCULATED PROPERTIES

• Acid pKa: 17.778433
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.4936084
• LogD (pH = 7.4): 0.49362537
• Log P: 0.49362558
• Molar Refractivity: 49.4276 cm^3
• Polarizability: 19.297361 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.303

Product Information

• Purity: 95%