1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-sulfonyl fluoride

C11H8F5NO3S — CID 168715960

IUPAC1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-sulfonyl fluoride
SMILESO=C1CC(S(=O)(=O)F)CN1c1ccc(C(F)(F)F)c(F)c1
InChIInChI=1S/C11H8F5NO3S/c12-9-3-6(1-2-8(9)11(13,14)15)17-5-7(4-10(17)18)21(16,19)20/h1-3,7H,4-5H2
InChIKeyJQJPXXUXTSZXKH-UHFFFAOYSA-N
MW329.25 g/mol
LogP2.25
Rot. Bonds2

About 1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-sulfonyl fluoride

1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-sulfonyl fluoride (PubChem CID 168715960) has the molecular formula C11H8F5NO3S and a molecular weight of 329.25 g/mol. Its IUPAC name is 1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-sulfonyl fluoride.

Molecular Properties

Compound Name1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-sulfonyl fluoride
PubChem CID168715960
Molecular FormulaC11H8F5NO3S
Molecular Weight329.25 g/mol
Exact Mass329.01
IUPAC Name1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-sulfonyl fluoride
SMILESO=C1CC(S(=O)(=O)F)CN1c1ccc(C(F)(F)F)c(F)c1
InChIInChI=1S/C11H8F5NO3S/c12-9-3-6(1-2-8(9)11(13,14)15)17-5-7(4-10(17)18)21(16,19)20/h1-3,7H,4-5H2
InChIKeyJQJPXXUXTSZXKH-UHFFFAOYSA-N
XLogP2.25
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.25
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3,4-difluorophenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168715421
5-oxo-1-[4-(trifluoromethyl)phenyl]pyrrolidine-3-sulfonyl fluoride
CID 168715991
1-(3-bromo-4-fluorophenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168715381
1-(3-fluoro-4-piperidin-1-ylphenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168715424
2-fluoro-5-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)benzoic acid
CID 168715398
1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168714211
1-[2-methyl-3-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168714471
S-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-oxopyrrolidin-3-yl] ethanethioate
CID 168707124
1-(4-iodo-3-methylphenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168714313
1-(3-tert-butylphenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168713526
5-oxo-1-(4-phenylphenyl)pyrrolidine-3-sulfonyl fluoride
CID 168715472
1-[4-(hydroxymethyl)phenyl]-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168716006

Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-sulfonyl fluoride?
The IUPAC name of 1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-sulfonyl fluoride (CID 168715960) is 1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-sulfonyl fluoride.
What is the SMILES notation for 1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-sulfonyl fluoride?
The canonical SMILES for 1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-sulfonyl fluoride is O=C1CC(S(=O)(=O)F)CN1c1ccc(C(F)(F)F)c(F)c1.
What is the InChIKey of 1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-sulfonyl fluoride?
The InChIKey is JQJPXXUXTSZXKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F5NO3S/c12-9-3-6(1-2-8(9)11(13,14)15)17-5-7(4-10(17)18)21(16,19)20/h1-3,7H,4-5H2.
What are the key properties of 1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-sulfonyl fluoride?
1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-sulfonyl fluoride has a molecular weight of 329.25 g/mol, XLogP of 2.25, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-sulfonyl fluoride is sourced from PubChem (CID 168715960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).