1-(3-ethynylphenyl)-5-oxopyrrolidine-3-sulfonyl fluoride

C12H10FNO3S — CID 168713435

IUPAC1-(3-ethynylphenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
SMILESC#Cc1cccc(N2CC(S(=O)(=O)F)CC2=O)c1
InChIInChI=1S/C12H10FNO3S/c1-2-9-4-3-5-10(6-9)14-8-11(7-12(14)15)18(13,16)17/h1,3-6,11H,7-8H2
InChIKeyNBDSTVFDKQCTAJ-UHFFFAOYSA-N
MW267.28 g/mol
LogP1.07
Rot. Bonds2

About 1-(3-ethynylphenyl)-5-oxopyrrolidine-3-sulfonyl fluoride

1-(3-ethynylphenyl)-5-oxopyrrolidine-3-sulfonyl fluoride (PubChem CID 168713435) has the molecular formula C12H10FNO3S and a molecular weight of 267.28 g/mol. Its IUPAC name is 1-(3-ethynylphenyl)-5-oxopyrrolidine-3-sulfonyl fluoride.

Molecular Properties

Compound Name1-(3-ethynylphenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
PubChem CID168713435
Molecular FormulaC12H10FNO3S
Molecular Weight267.28 g/mol
Exact Mass267.04
IUPAC Name1-(3-ethynylphenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
SMILESC#Cc1cccc(N2CC(S(=O)(=O)F)CC2=O)c1
InChIInChI=1S/C12H10FNO3S/c1-2-9-4-3-5-10(6-9)14-8-11(7-12(14)15)18(13,16)17/h1,3-6,11H,7-8H2
InChIKeyNBDSTVFDKQCTAJ-UHFFFAOYSA-N
XLogP1.07
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-(3-tert-butylphenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168713526
4-(aminomethyl)-1-(3-ethynylphenyl)pyrrolidin-2-one
CID 168659047
1-(3,4-difluorophenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168715421
1-(4-iodo-3-methylphenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168714313
5-oxo-1-(4-phenylphenyl)pyrrolidine-3-sulfonyl fluoride
CID 168715472
1-(3-bromo-4-fluorophenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168715381
1-(4-ethynylphenyl)-5-oxopyrrolidine-3-sulfonamide
CID 168716761
1-(3-fluoro-4-piperidin-1-ylphenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168715424
1-(3-cyano-4-methylphenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168714406
1-(2,6-dibromo-4-pyridinyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168715899
1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168715960
1-(2,6-dichloro-4-pyridinyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168715950

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethynylphenyl)-5-oxopyrrolidine-3-sulfonyl fluoride?
The IUPAC name of 1-(3-ethynylphenyl)-5-oxopyrrolidine-3-sulfonyl fluoride (CID 168713435) is 1-(3-ethynylphenyl)-5-oxopyrrolidine-3-sulfonyl fluoride.
What is the SMILES notation for 1-(3-ethynylphenyl)-5-oxopyrrolidine-3-sulfonyl fluoride?
The canonical SMILES for 1-(3-ethynylphenyl)-5-oxopyrrolidine-3-sulfonyl fluoride is C#Cc1cccc(N2CC(S(=O)(=O)F)CC2=O)c1.
What is the InChIKey of 1-(3-ethynylphenyl)-5-oxopyrrolidine-3-sulfonyl fluoride?
The InChIKey is NBDSTVFDKQCTAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10FNO3S/c1-2-9-4-3-5-10(6-9)14-8-11(7-12(14)15)18(13,16)17/h1,3-6,11H,7-8H2.
What are the key properties of 1-(3-ethynylphenyl)-5-oxopyrrolidine-3-sulfonyl fluoride?
1-(3-ethynylphenyl)-5-oxopyrrolidine-3-sulfonyl fluoride has a molecular weight of 267.28 g/mol, XLogP of 1.07, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethynylphenyl)-5-oxopyrrolidine-3-sulfonyl fluoride is sourced from PubChem (CID 168713435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).