2-(benzenesulfonyl)-2-(furan-2-yl)ethan-1-amine hydrochloride

• ChemBase ID: 122653
• Molecular Formular: C12H14ClNO3S
• Molecular Mass: 287.76246
• Monoisotopic Mass: 287.03829199
• SMILES: S(=O)(=O)(C(c1occc1)CN)c1ccccc1.Cl
• Canonical SMILES: NCC(S(=O)(=O)c1ccccc1)c1ccco1.Cl
• InChI: InChI=1S/C12H13NO3S.ClH/c13-9-12(11-7-4-8-16-11)17(14,15)10-5-2-1-3-6-10;/h1-8,12H,9,13H2;1H
• InChIKey: JITMBTHYCPXFFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(benzenesulfonyl)-2-(furan-2-yl)ethan-1-amine hydrochloride
• IUPAC Traditional name: 2-(benzenesulfonyl)-2-(furan-2-yl)ethanamine hydrochloride
• Synonyms: 2-(furan-2-yl)-2-(phenylsulfonyl)ethanamine hydrochloride

Database IDs

• PubChem SID: 162217006
• PubChem CID: 20982710

CALCULATED PROPERTIES

• Acid pKa: 13.52984
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.94098204
• LogD (pH = 7.4): 0.71742547
• Log P: 1.1654358
• Molar Refractivity: 64.3123 cm^3
• Polarizability: 26.137423 Å^3
• Polar Surface Area: 73.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl