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

• ChemBase ID: 92917
• Molecular Formular: C12H13NO3S
• Molecular Mass: 251.30152
• Monoisotopic Mass: 251.06161428
• SMILES: o1cccc1C(S(=O)(=O)c1ccccc1)CN
• Canonical SMILES: NCC(S(=O)(=O)c1ccccc1)c1ccco1
• InChI: InChI=1S/C12H13NO3S/c13-9-12(11-7-4-8-16-11)17(14,15)10-5-2-1-3-6-10/h1-8,12H,9,13H2
• InChIKey: HZWJQBNSBQWWQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(benzenesulfonyl)-2-(furan-2-yl)ethan-1-amine
• IUPAC Traditional name: 2-(benzenesulfonyl)-2-(furan-2-yl)ethanamine
• Synonyms: 2-(2-Furyl)-2-(phenylsulphonyl)ethylamine

Database IDs

• MDL Number: MFCD08165815
• PubChem SID: 162079615
• PubChem CID: 16641348

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