ethyl 2-fluoro-3-(4-methylphenyl)sulfonyloxyprop-2-enoate

C12H13FO5S — CID 54540001

IUPACethyl 2-fluoro-3-(4-methylphenyl)sulfonyloxyprop-2-enoate
SMILESCCOC(=O)C(F)=COS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C12H13FO5S/c1-3-17-12(14)11(13)8-18-19(15,16)10-6-4-9(2)5-7-10/h4-8H,3H2,1-2H3
InChIKeyZCMFCRRTPWXFDY-UHFFFAOYSA-N
MW288.30 g/mol
LogP2.07
Rot. Bonds5

About ethyl 2-fluoro-3-(4-methylphenyl)sulfonyloxyprop-2-enoate

ethyl 2-fluoro-3-(4-methylphenyl)sulfonyloxyprop-2-enoate (PubChem CID 54540001) has the molecular formula C12H13FO5S and a molecular weight of 288.30 g/mol. Its IUPAC name is ethyl 2-fluoro-3-(4-methylphenyl)sulfonyloxyprop-2-enoate.

Molecular Properties

Compound Nameethyl 2-fluoro-3-(4-methylphenyl)sulfonyloxyprop-2-enoate
PubChem CID54540001
Molecular FormulaC12H13FO5S
Molecular Weight288.30 g/mol
Exact Mass288.05
IUPAC Nameethyl 2-fluoro-3-(4-methylphenyl)sulfonyloxyprop-2-enoate
SMILESCCOC(=O)C(F)=COS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C12H13FO5S/c1-3-17-12(14)11(13)8-18-19(15,16)10-6-4-9(2)5-7-10/h4-8H,3H2,1-2H3
InChIKeyZCMFCRRTPWXFDY-UHFFFAOYSA-N
XLogP2.07
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze ethyl 2-fluoro-3-(4-methylphenyl)sulfonyloxyprop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-fluoro-3-(4-methylphenyl)sulfonyloxyprop-2-enoate?
The IUPAC name of ethyl 2-fluoro-3-(4-methylphenyl)sulfonyloxyprop-2-enoate (CID 54540001) is ethyl 2-fluoro-3-(4-methylphenyl)sulfonyloxyprop-2-enoate.
What is the SMILES notation for ethyl 2-fluoro-3-(4-methylphenyl)sulfonyloxyprop-2-enoate?
The canonical SMILES for ethyl 2-fluoro-3-(4-methylphenyl)sulfonyloxyprop-2-enoate is CCOC(=O)C(F)=COS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl 2-fluoro-3-(4-methylphenyl)sulfonyloxyprop-2-enoate?
The InChIKey is ZCMFCRRTPWXFDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FO5S/c1-3-17-12(14)11(13)8-18-19(15,16)10-6-4-9(2)5-7-10/h4-8H,3H2,1-2H3.
What are the key properties of ethyl 2-fluoro-3-(4-methylphenyl)sulfonyloxyprop-2-enoate?
ethyl 2-fluoro-3-(4-methylphenyl)sulfonyloxyprop-2-enoate has a molecular weight of 288.30 g/mol, XLogP of 2.07, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-fluoro-3-(4-methylphenyl)sulfonyloxyprop-2-enoate is sourced from PubChem (CID 54540001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).