1-[2-(cyanomethyl)phenyl]-5-oxopyrrolidine-3-sulfonyl fluoride

C12H11FN2O3S — CID 168715818

IUPAC1-[2-(cyanomethyl)phenyl]-5-oxopyrrolidine-3-sulfonyl fluoride
SMILESN#CCc1ccccc1N1CC(S(=O)(=O)F)CC1=O
InChIInChI=1S/C12H11FN2O3S/c13-19(17,18)10-7-12(16)15(8-10)11-4-2-1-3-9(11)5-6-14/h1-4,10H,5,7-8H2
InChIKeyGVOHMKWYALIJCT-UHFFFAOYSA-N
MW282.30 g/mol
LogP1.16
Rot. Bonds3

About 1-[2-(cyanomethyl)phenyl]-5-oxopyrrolidine-3-sulfonyl fluoride

1-[2-(cyanomethyl)phenyl]-5-oxopyrrolidine-3-sulfonyl fluoride (PubChem CID 168715818) has the molecular formula C12H11FN2O3S and a molecular weight of 282.30 g/mol. Its IUPAC name is 1-[2-(cyanomethyl)phenyl]-5-oxopyrrolidine-3-sulfonyl fluoride.

Molecular Properties

Compound Name1-[2-(cyanomethyl)phenyl]-5-oxopyrrolidine-3-sulfonyl fluoride
PubChem CID168715818
Molecular FormulaC12H11FN2O3S
Molecular Weight282.30 g/mol
Exact Mass282.05
IUPAC Name1-[2-(cyanomethyl)phenyl]-5-oxopyrrolidine-3-sulfonyl fluoride
SMILESN#CCc1ccccc1N1CC(S(=O)(=O)F)CC1=O
InChIInChI=1S/C12H11FN2O3S/c13-19(17,18)10-7-12(16)15(8-10)11-4-2-1-3-9(11)5-6-14/h1-4,10H,5,7-8H2
InChIKeyGVOHMKWYALIJCT-UHFFFAOYSA-N
XLogP1.16
TPSA78.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(cyanomethyl)phenyl]-5-oxopyrrolidine-3-sulfonyl chloride
CID 168712705
1-[4-(cyanomethyl)phenyl]-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168715996
1-(2-anilinophenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168715672
1-(2-ethoxyphenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168713791
1-(5-bromonaphthalen-1-yl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168715845
1-[2-(2-fluoroethoxy)phenyl]-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168715679
1-(2-bromo-3-chlorophenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168716060
5-oxo-1-(4-phenylphenyl)pyrrolidine-3-sulfonyl fluoride
CID 168715472
1-(2-cyanophenyl)-5-oxopyrrolidine-3-sulfonamide
CID 168718987
1-[3-chloro-2-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168716062
1-[2-methyl-3-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168714471
1-(3-methoxy-2-methylphenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168714278

Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyanomethyl)phenyl]-5-oxopyrrolidine-3-sulfonyl fluoride?
The IUPAC name of 1-[2-(cyanomethyl)phenyl]-5-oxopyrrolidine-3-sulfonyl fluoride (CID 168715818) is 1-[2-(cyanomethyl)phenyl]-5-oxopyrrolidine-3-sulfonyl fluoride.
What is the SMILES notation for 1-[2-(cyanomethyl)phenyl]-5-oxopyrrolidine-3-sulfonyl fluoride?
The canonical SMILES for 1-[2-(cyanomethyl)phenyl]-5-oxopyrrolidine-3-sulfonyl fluoride is N#CCc1ccccc1N1CC(S(=O)(=O)F)CC1=O.
What is the InChIKey of 1-[2-(cyanomethyl)phenyl]-5-oxopyrrolidine-3-sulfonyl fluoride?
The InChIKey is GVOHMKWYALIJCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN2O3S/c13-19(17,18)10-7-12(16)15(8-10)11-4-2-1-3-9(11)5-6-14/h1-4,10H,5,7-8H2.
What are the key properties of 1-[2-(cyanomethyl)phenyl]-5-oxopyrrolidine-3-sulfonyl fluoride?
1-[2-(cyanomethyl)phenyl]-5-oxopyrrolidine-3-sulfonyl fluoride has a molecular weight of 282.30 g/mol, XLogP of 1.16, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(cyanomethyl)phenyl]-5-oxopyrrolidine-3-sulfonyl fluoride is sourced from PubChem (CID 168715818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).