2-(2-fluorobenzenesulfonyl)ethan-1-amine hydrochloride

• ChemBase ID: 274531
• Molecular Formular: C8H11ClFNO2S
• Molecular Mass: 239.6948432
• Monoisotopic Mass: 239.0183055
• SMILES: S(=O)(=O)(c1c(F)cccc1)CCN.Cl
• Canonical SMILES: NCCS(=O)(=O)c1ccccc1F.Cl
• InChI: InChI=1S/C8H10FNO2S.ClH/c9-7-3-1-2-4-8(7)13(11,12)6-5-10;/h1-4H,5-6,10H2;1H
• InChIKey: JQYZATBPTDHCMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-fluorobenzenesulfonyl)ethan-1-amine hydrochloride
• IUPAC Traditional name: 2-(2-fluorobenzenesulfonyl)ethanamine hydrochloride
• Synonyms: 2-[(2-fluorobenzene)sulfonyl]ethan-1-amine hydrochloride

Database IDs

• MDL Number: MFCD18838863
• PubChem SID: 164330441
• PubChem CID: 54593224

CALCULATED PROPERTIES

• Acid pKa: 19.137886
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.1750362
• LogD (pH = 7.4): -0.4907035
• Log P: 0.31146172
• Molar Refractivity: 47.7312 cm^3
• Polarizability: 19.397142 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 155 - 157°C
• Hydrophobicity(logP): 0.377

Product Information

• Purity: 95%