2-(4-fluorobenzenesulfonyl)ethan-1-amine

• ChemBase ID: 118747
• Molecular Formular: C8H10FNO2S
• Molecular Mass: 203.2339032
• Monoisotopic Mass: 203.04162779
• SMILES: S(=O)(=O)(c1ccc(cc1)F)CCN
• Canonical SMILES: NCCS(=O)(=O)c1ccc(cc1)F
• InChI: InChI=1S/C8H10FNO2S/c9-7-1-3-8(4-2-7)13(11,12)6-5-10/h1-4H,5-6,10H2
• InChIKey: IYPLOXRDBXRACI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-fluorobenzenesulfonyl)ethan-1-amine
• IUPAC Traditional name: 2-(4-fluorobenzenesulfonyl)ethanamine
• Synonyms: {2-[(4-fluorophenyl)sulfonyl]ethyl}amine hydrocloride; 2-[(4-fluorophenyl)sulfonyl]ethanamine

Database IDs

• CAS Number: 771580-87-1
• MDL Number: MFCD06212879; MFCD08548471
• PubChem SID: 162098519
• PubChem CID: 16460665

CALCULATED PROPERTIES

• Acid pKa: 19.300293
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.1750767
• LogD (pH = 7.4): -0.49075112
• Log P: 0.31146172
• Molar Refractivity: 47.7312 cm^3
• Polarizability: 19.395306 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.341

Product Information

• Purity: 95+%
• Salt Data: HCl