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

• ChemBase ID: 92920
• Molecular Formular: C10H11NO3S2
• Molecular Mass: 257.32924
• Monoisotopic Mass: 257.01803522
• SMILES: s1cccc1S(=O)(=O)C(c1ccco1)CN
• Canonical SMILES: NCC(S(=O)(=O)c1cccs1)c1ccco1
• InChI: InChI=1S/C10H11NO3S2/c11-7-9(8-3-1-5-14-8)16(12,13)10-4-2-6-15-10/h1-6,9H,7,11H2
• InChIKey: LYCBVRRTCWLGPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(furan-2-yl)-2-(thiophene-2-sulfonyl)ethan-1-amine
• IUPAC Traditional name: 2-(furan-2-yl)-2-(thiophene-2-sulfonyl)ethanamine
• Synonyms: 2-(2-Furyl)-2-(2-thienylsulphonyl)ethylamine

Database IDs

• MDL Number: MFCD08165814
• PubChem SID: 162079618
• PubChem CID: 16641344

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