(4-ethenyl-3-prop-2-enoxyphenyl) fluoromethanesulfonate

C12H13FO4S — CID 174504718

IUPAC(4-ethenyl-3-prop-2-enoxyphenyl) fluoromethanesulfonate
SMILESC=CCOc1cc(OS(=O)(=O)CF)ccc1C=C
InChIInChI=1S/C12H13FO4S/c1-3-7-16-12-8-11(6-5-10(12)4-2)17-18(14,15)9-13/h3-6,8H,1-2,7,9H2
InChIKeyHQVOEPCIRHVVGD-UHFFFAOYSA-N
MW272.30 g/mol
LogP2.53
Rot. Bonds7

About (4-ethenyl-3-prop-2-enoxyphenyl) fluoromethanesulfonate

(4-ethenyl-3-prop-2-enoxyphenyl) fluoromethanesulfonate (PubChem CID 174504718) has the molecular formula C12H13FO4S and a molecular weight of 272.30 g/mol. Its IUPAC name is (4-ethenyl-3-prop-2-enoxyphenyl) fluoromethanesulfonate.

Molecular Properties

Compound Name(4-ethenyl-3-prop-2-enoxyphenyl) fluoromethanesulfonate
PubChem CID174504718
Molecular FormulaC12H13FO4S
Molecular Weight272.30 g/mol
Exact Mass272.05
IUPAC Name(4-ethenyl-3-prop-2-enoxyphenyl) fluoromethanesulfonate
SMILESC=CCOc1cc(OS(=O)(=O)CF)ccc1C=C
InChIInChI=1S/C12H13FO4S/c1-3-7-16-12-8-11(6-5-10(12)4-2)17-18(14,15)9-13/h3-6,8H,1-2,7,9H2
InChIKeyHQVOEPCIRHVVGD-UHFFFAOYSA-N
XLogP2.53
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 52.53
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'}

Analyze (4-ethenyl-3-prop-2-enoxyphenyl) fluoromethanesulfonate 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 (4-ethenyl-3-prop-2-enoxyphenyl) fluoromethanesulfonate?
The IUPAC name of (4-ethenyl-3-prop-2-enoxyphenyl) fluoromethanesulfonate (CID 174504718) is (4-ethenyl-3-prop-2-enoxyphenyl) fluoromethanesulfonate.
What is the SMILES notation for (4-ethenyl-3-prop-2-enoxyphenyl) fluoromethanesulfonate?
The canonical SMILES for (4-ethenyl-3-prop-2-enoxyphenyl) fluoromethanesulfonate is C=CCOc1cc(OS(=O)(=O)CF)ccc1C=C.
What is the InChIKey of (4-ethenyl-3-prop-2-enoxyphenyl) fluoromethanesulfonate?
The InChIKey is HQVOEPCIRHVVGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FO4S/c1-3-7-16-12-8-11(6-5-10(12)4-2)17-18(14,15)9-13/h3-6,8H,1-2,7,9H2.
What are the key properties of (4-ethenyl-3-prop-2-enoxyphenyl) fluoromethanesulfonate?
(4-ethenyl-3-prop-2-enoxyphenyl) fluoromethanesulfonate has a molecular weight of 272.30 g/mol, XLogP of 2.53, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethenyl-3-prop-2-enoxyphenyl) fluoromethanesulfonate is sourced from PubChem (CID 174504718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).