5-chloro-2-(ethanesulfonyl)aniline

• ChemBase ID: 242544
• Molecular Formular: C8H10ClNO2S
• Molecular Mass: 219.6885
• Monoisotopic Mass: 219.01207725
• SMILES: S(=O)(=O)(c1c(cc(cc1)Cl)N)CC
• Canonical SMILES: CCS(=O)(=O)c1ccc(cc1N)Cl
• InChI: InChI=1S/C8H10ClNO2S/c1-2-13(11,12)8-4-3-6(9)5-7(8)10/h3-5H,2,10H2,1H3
• InChIKey: LSXGJBQAKLPYKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-(ethanesulfonyl)aniline
• IUPAC Traditional name: 5-chloro-2-(ethanesulfonyl)aniline
• Synonyms: 5-chloro-2-(ethanesulfonyl)aniline

Database IDs

• MDL Number: MFCD09935380
• PubChem SID: 164298454
• PubChem CID: 24696701

CALCULATED PROPERTIES

• Acid pKa: 16.866505
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0976676
• LogD (pH = 7.4): 1.0976702
• Log P: 1.0976702
• Molar Refractivity: 54.2324 cm^3
• Polarizability: 21.217926 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 85 - 87°C
• Hydrophobicity(logP): 2.152

Product Information

• Purity: 95%