4-[2-cyano-1-(2-methoxyphenyl)-2-methylsulfonylethenyl]-3-fluorobenzonitrile

C18H13FN2O3S — CID 69039113

IUPAC4-[2-cyano-1-(2-methoxyphenyl)-2-methylsulfonylethenyl]-3-fluorobenzonitrile
SMILESCOc1ccccc1C(=C(C#N)S(C)(=O)=O)c1ccc(C#N)cc1F
InChIInChI=1S/C18H13FN2O3S/c1-24-16-6-4-3-5-14(16)18(17(11-21)25(2,22)23)13-8-7-12(10-20)9-15(13)19/h3-9H,1-2H3
InChIKeyQLUNLDZLNSGXLR-UHFFFAOYSA-N
MW356.38 g/mol
LogP3.03
Rot. Bonds4

About 4-[2-cyano-1-(2-methoxyphenyl)-2-methylsulfonylethenyl]-3-fluorobenzonitrile

4-[2-cyano-1-(2-methoxyphenyl)-2-methylsulfonylethenyl]-3-fluorobenzonitrile (PubChem CID 69039113) has the molecular formula C18H13FN2O3S and a molecular weight of 356.38 g/mol. Its IUPAC name is 4-[2-cyano-1-(2-methoxyphenyl)-2-methylsulfonylethenyl]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[2-cyano-1-(2-methoxyphenyl)-2-methylsulfonylethenyl]-3-fluorobenzonitrile
PubChem CID69039113
Molecular FormulaC18H13FN2O3S
Molecular Weight356.38 g/mol
Exact Mass356.06
IUPAC Name4-[2-cyano-1-(2-methoxyphenyl)-2-methylsulfonylethenyl]-3-fluorobenzonitrile
SMILESCOc1ccccc1C(=C(C#N)S(C)(=O)=O)c1ccc(C#N)cc1F
InChIInChI=1S/C18H13FN2O3S/c1-24-16-6-4-3-5-14(16)18(17(11-21)25(2,22)23)13-8-7-12(10-20)9-15(13)19/h3-9H,1-2H3
InChIKeyQLUNLDZLNSGXLR-UHFFFAOYSA-N
XLogP3.03
TPSA90.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-cyano-1-(2-methoxyphenyl)-2-methylsulfonylethenyl]-3-fluorobenzonitrile?
The IUPAC name of 4-[2-cyano-1-(2-methoxyphenyl)-2-methylsulfonylethenyl]-3-fluorobenzonitrile (CID 69039113) is 4-[2-cyano-1-(2-methoxyphenyl)-2-methylsulfonylethenyl]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[2-cyano-1-(2-methoxyphenyl)-2-methylsulfonylethenyl]-3-fluorobenzonitrile?
The canonical SMILES for 4-[2-cyano-1-(2-methoxyphenyl)-2-methylsulfonylethenyl]-3-fluorobenzonitrile is COc1ccccc1C(=C(C#N)S(C)(=O)=O)c1ccc(C#N)cc1F.
What is the InChIKey of 4-[2-cyano-1-(2-methoxyphenyl)-2-methylsulfonylethenyl]-3-fluorobenzonitrile?
The InChIKey is QLUNLDZLNSGXLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13FN2O3S/c1-24-16-6-4-3-5-14(16)18(17(11-21)25(2,22)23)13-8-7-12(10-20)9-15(13)19/h3-9H,1-2H3.
What are the key properties of 4-[2-cyano-1-(2-methoxyphenyl)-2-methylsulfonylethenyl]-3-fluorobenzonitrile?
4-[2-cyano-1-(2-methoxyphenyl)-2-methylsulfonylethenyl]-3-fluorobenzonitrile has a molecular weight of 356.38 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-cyano-1-(2-methoxyphenyl)-2-methylsulfonylethenyl]-3-fluorobenzonitrile is sourced from PubChem (CID 69039113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).