4-{3-[(4-chlorophenyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl}-3-fluorobenzene-1-sulfonyl fluoride

• ChemBase ID: 96056
• Molecular Formular: C16H10ClF2NO4S2
• Molecular Mass: 417.8347064
• Monoisotopic Mass: 416.97078393
• SMILES: N1(c2ccc(cc2F)S(=O)(=O)F)C(=O)CC(C1=O)Sc1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)SC1CC(=O)N(C1=O)c1ccc(cc1F)S(=O)(=O)F
• InChI: InChI=1S/C16H10ClF2NO4S2/c17-9-1-3-10(4-2-9)25-14-8-15(21)20(16(14)22)13-6-5-11(7-12(13)18)26(19,23)24/h1-7,14H,8H2
• InChIKey: PTODKUDLJSEHIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{3-[(4-chlorophenyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl}-3-fluorobenzene-1-sulfonyl fluoride
• IUPAC Traditional name: 4-{3-[(4-chlorophenyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl}-3-fluorobenzenesulfonyl fluoride
• Synonyms: 4-{3-[(4-chlorophenyl)thio]-2,5-dioxotetrahydro-1H-pyrrol-1-yl}-3-fluorobenzene-1-sulphonyl fluoride

Database IDs

• MDL Number: MFCD00174716
• PubChem SID: 162082705
• PubChem CID: 2780901

CALCULATED PROPERTIES

• Acid pKa: 10.9288435
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.3871694
• LogD (pH = 7.4): 3.3870425
• Log P: 3.387171
• Molar Refractivity: 93.5775 cm^3
• Polarizability: 36.53563 Å^3
• Polar Surface Area: 71.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true