3-[(4-fluorophenyl)amino]-2,3-dihydro-1λ6-thiophene-1,1-dione

• ChemBase ID: 235789
• Molecular Formular: C10H10FNO2S
• Molecular Mass: 227.2553032
• Monoisotopic Mass: 227.04162779
• SMILES: S1(=O)(=O)CC(C=C1)Nc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)NC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C10H10FNO2S/c11-8-1-3-9(4-2-8)12-10-5-6-15(13,14)7-10/h1-6,10,12H,7H2
• InChIKey: XAVYARGPEPGJFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-fluorophenyl)amino]-2,3-dihydro-1λ^6-thiophene-1,1-dione
• IUPAC Traditional name: 3-[(4-fluorophenyl)amino]-2,3-dihydro-1λ^6-thiophene-1,1-dione
• Synonyms: 3-[(4-fluorophenyl)amino]-2,3-dihydro-1$l^{6}-thiophene-1,1-dione

Database IDs

• MDL Number: MFCD00723448
• PubChem SID: 164291699
• PubChem CID: 5042951

CALCULATED PROPERTIES

• Acid pKa: 14.803193
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.678994
• LogD (pH = 7.4): 0.68489844
• Log P: 0.68497425
• Molar Refractivity: 56.9293 cm^3
• Polarizability: 21.759718 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.56

Product Information

• Purity: 95%