2-(4-fluorobenzenesulfonyl)-2-(furan-2-yl)ethan-1-amine hydrochloride

• ChemBase ID: 122654
• Molecular Formular: C12H13ClFNO3S
• Molecular Mass: 305.7529232
• Monoisotopic Mass: 305.02887018
• SMILES: S(=O)(=O)(C(c1occc1)CN)c1ccc(cc1)F.Cl
• Canonical SMILES: NCC(S(=O)(=O)c1ccc(cc1)F)c1ccco1.Cl
• InChI: InChI=1S/C12H12FNO3S.ClH/c13-9-3-5-10(6-4-9)18(15,16)12(8-14)11-2-1-7-17-11;/h1-7,12H,8,14H2;1H
• InChIKey: LVLRMUQAMGEJEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-fluorobenzenesulfonyl)-2-(furan-2-yl)ethan-1-amine hydrochloride
• IUPAC Traditional name: 2-(4-fluorobenzenesulfonyl)-2-(furan-2-yl)ethanamine hydrochloride
• Synonyms: 2-((4-fluorophenyl)sulfonyl)-2-(furan-2-yl)ethanamine hydrochloride

Database IDs

• PubChem SID: 162217007
• PubChem CID: 22694241

CALCULATED PROPERTIES

• Acid pKa: 13.390898
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7982801
• LogD (pH = 7.4): 0.86012715
• Log P: 1.3081378
• Molar Refractivity: 64.5287 cm^3
• Polarizability: 25.860022 Å^3
• Polar Surface Area: 73.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl