4-[3-(2,5-difluoro-4-methylsulfonylphenyl)-5-oxo-2H-furan-4-yl]benzonitrile

C18H11F2NO4S — CID 18754693

IUPAC4-[3-(2,5-difluoro-4-methylsulfonylphenyl)-5-oxo-2H-furan-4-yl]benzonitrile
SMILESCS(=O)(=O)c1cc(F)c(C2=C(c3ccc(C#N)cc3)C(=O)OC2)cc1F
InChIInChI=1S/C18H11F2NO4S/c1-26(23,24)16-7-14(19)12(6-15(16)20)13-9-25-18(22)17(13)11-4-2-10(8-21)3-5-11/h2-7H,9H2,1H3
InChIKeyVVIQPXMGRGFWIU-UHFFFAOYSA-N
MW375.35 g/mol
LogP2.71
Rot. Bonds3

About 4-[3-(2,5-difluoro-4-methylsulfonylphenyl)-5-oxo-2H-furan-4-yl]benzonitrile

4-[3-(2,5-difluoro-4-methylsulfonylphenyl)-5-oxo-2H-furan-4-yl]benzonitrile (PubChem CID 18754693) has the molecular formula C18H11F2NO4S and a molecular weight of 375.35 g/mol. Its IUPAC name is 4-[3-(2,5-difluoro-4-methylsulfonylphenyl)-5-oxo-2H-furan-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-(2,5-difluoro-4-methylsulfonylphenyl)-5-oxo-2H-furan-4-yl]benzonitrile
PubChem CID18754693
Molecular FormulaC18H11F2NO4S
Molecular Weight375.35 g/mol
Exact Mass375.04
IUPAC Name4-[3-(2,5-difluoro-4-methylsulfonylphenyl)-5-oxo-2H-furan-4-yl]benzonitrile
SMILESCS(=O)(=O)c1cc(F)c(C2=C(c3ccc(C#N)cc3)C(=O)OC2)cc1F
InChIInChI=1S/C18H11F2NO4S/c1-26(23,24)16-7-14(19)12(6-15(16)20)13-9-25-18(22)17(13)11-4-2-10(8-21)3-5-11/h2-7H,9H2,1H3
InChIKeyVVIQPXMGRGFWIU-UHFFFAOYSA-N
XLogP2.71
TPSA84.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.35
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(2,5-difluoro-4-methylsulfonylphenyl)-5-oxo-2H-furan-4-yl]benzonitrile?
The IUPAC name of 4-[3-(2,5-difluoro-4-methylsulfonylphenyl)-5-oxo-2H-furan-4-yl]benzonitrile (CID 18754693) is 4-[3-(2,5-difluoro-4-methylsulfonylphenyl)-5-oxo-2H-furan-4-yl]benzonitrile.
What is the SMILES notation for 4-[3-(2,5-difluoro-4-methylsulfonylphenyl)-5-oxo-2H-furan-4-yl]benzonitrile?
The canonical SMILES for 4-[3-(2,5-difluoro-4-methylsulfonylphenyl)-5-oxo-2H-furan-4-yl]benzonitrile is CS(=O)(=O)c1cc(F)c(C2=C(c3ccc(C#N)cc3)C(=O)OC2)cc1F.
What is the InChIKey of 4-[3-(2,5-difluoro-4-methylsulfonylphenyl)-5-oxo-2H-furan-4-yl]benzonitrile?
The InChIKey is VVIQPXMGRGFWIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F2NO4S/c1-26(23,24)16-7-14(19)12(6-15(16)20)13-9-25-18(22)17(13)11-4-2-10(8-21)3-5-11/h2-7H,9H2,1H3.
What are the key properties of 4-[3-(2,5-difluoro-4-methylsulfonylphenyl)-5-oxo-2H-furan-4-yl]benzonitrile?
4-[3-(2,5-difluoro-4-methylsulfonylphenyl)-5-oxo-2H-furan-4-yl]benzonitrile has a molecular weight of 375.35 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2,5-difluoro-4-methylsulfonylphenyl)-5-oxo-2H-furan-4-yl]benzonitrile is sourced from PubChem (CID 18754693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).