1-(4-cyano-3-fluorophenyl)but-3-enyl methanesulfonate

C12H12FNO3S — CID 18009113

IUPAC1-(4-cyano-3-fluorophenyl)but-3-enyl methanesulfonate
SMILESC=CCC(OS(C)(=O)=O)c1ccc(C#N)c(F)c1
InChIInChI=1S/C12H12FNO3S/c1-3-4-12(17-18(2,15)16)9-5-6-10(8-14)11(13)7-9/h3,5-7,12H,1,4H2,2H3
InChIKeyUYDPWWFYDNWZGC-UHFFFAOYSA-N
MW269.30 g/mol
LogP2.29
Rot. Bonds5

About 1-(4-cyano-3-fluorophenyl)but-3-enyl methanesulfonate

1-(4-cyano-3-fluorophenyl)but-3-enyl methanesulfonate (PubChem CID 18009113) has the molecular formula C12H12FNO3S and a molecular weight of 269.30 g/mol. Its IUPAC name is 1-(4-cyano-3-fluorophenyl)but-3-enyl methanesulfonate.

Molecular Properties

Compound Name1-(4-cyano-3-fluorophenyl)but-3-enyl methanesulfonate
PubChem CID18009113
Molecular FormulaC12H12FNO3S
Molecular Weight269.30 g/mol
Exact Mass269.05
IUPAC Name1-(4-cyano-3-fluorophenyl)but-3-enyl methanesulfonate
SMILESC=CCC(OS(C)(=O)=O)c1ccc(C#N)c(F)c1
InChIInChI=1S/C12H12FNO3S/c1-3-4-12(17-18(2,15)16)9-5-6-10(8-14)11(13)7-9/h3,5-7,12H,1,4H2,2H3
InChIKeyUYDPWWFYDNWZGC-UHFFFAOYSA-N
XLogP2.29
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-cyano-3-fluorophenyl)but-3-enyl methanesulfonate?
The IUPAC name of 1-(4-cyano-3-fluorophenyl)but-3-enyl methanesulfonate (CID 18009113) is 1-(4-cyano-3-fluorophenyl)but-3-enyl methanesulfonate.
What is the SMILES notation for 1-(4-cyano-3-fluorophenyl)but-3-enyl methanesulfonate?
The canonical SMILES for 1-(4-cyano-3-fluorophenyl)but-3-enyl methanesulfonate is C=CCC(OS(C)(=O)=O)c1ccc(C#N)c(F)c1.
What is the InChIKey of 1-(4-cyano-3-fluorophenyl)but-3-enyl methanesulfonate?
The InChIKey is UYDPWWFYDNWZGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FNO3S/c1-3-4-12(17-18(2,15)16)9-5-6-10(8-14)11(13)7-9/h3,5-7,12H,1,4H2,2H3.
What are the key properties of 1-(4-cyano-3-fluorophenyl)but-3-enyl methanesulfonate?
1-(4-cyano-3-fluorophenyl)but-3-enyl methanesulfonate has a molecular weight of 269.30 g/mol, XLogP of 2.29, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyano-3-fluorophenyl)but-3-enyl methanesulfonate is sourced from PubChem (CID 18009113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).