2-(furan-2-yl)-2-(thiophene-2-sulfonyl)ethan-1-amine hydrochloride

• ChemBase ID: 122652
• Molecular Formular: C10H12ClNO3S2
• Molecular Mass: 293.79018
• Monoisotopic Mass: 292.99471293
• SMILES: S(=O)(=O)(C(c1occc1)CN)c1sccc1.Cl
• Canonical SMILES: NCC(S(=O)(=O)c1cccs1)c1ccco1.Cl
• InChI: InChI=1S/C10H11NO3S2.ClH/c11-7-9(8-3-1-5-14-8)16(12,13)10-4-2-6-15-10;/h1-6,9H,7,11H2;1H
• InChIKey: SSATVEIMCUDGET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(furan-2-yl)-2-(thiophene-2-sulfonyl)ethan-1-amine hydrochloride
• IUPAC Traditional name: 2-(furan-2-yl)-2-(thiophene-2-sulfonyl)ethanamine hydrochloride
• Synonyms: 2-(furan-2-yl)-2-(thiophen-2-ylsulfonyl)ethanamine hydrochloride

Database IDs

• PubChem SID: 162217005
• PubChem CID: 20982718

CALCULATED PROPERTIES

• Acid pKa: 13.05165
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.9936733
• LogD (pH = 7.4): 0.6645008
• Log P: 1.1118737
• Molar Refractivity: 60.578 cm^3
• Polarizability: 24.881638 Å^3
• Polar Surface Area: 73.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl