3-(4-Fluorophenyl)sulfonylpropyl 2-prop-2-enoxypropanoate

C15H19FO5S — CID 133600108

IUPAC3-(4-fluorophenyl)sulfonylpropyl 2-prop-2-enoxypropanoate
SMILESCC(C(=O)OCCCS(=O)(=O)C1=CC=C(C=C1)F)OCC=C
InChIInChI=1S/C15H19FO5S/c1-3-9-20-12(2)15(17)21-10-4-11-22(18,19)14-7-5-13(16)6-8-14/h3,5-8,12H,1,4,9-11H2,2H3
InChIKeyHIVIDLHSGCPXNU-UHFFFAOYSA-N
MW330.40 g/mol
LogP2.40
Rot. Bonds10

About 3-(4-Fluorophenyl)sulfonylpropyl 2-prop-2-enoxypropanoate

3-(4-Fluorophenyl)sulfonylpropyl 2-prop-2-enoxypropanoate (PubChem CID 133600108) has the molecular formula C15H19FO5S and a molecular weight of 330.40 g/mol. Its IUPAC name is 3-(4-fluorophenyl)sulfonylpropyl 2-prop-2-enoxypropanoate.

Molecular Properties

Compound Name3-(4-Fluorophenyl)sulfonylpropyl 2-prop-2-enoxypropanoate
PubChem CID133600108
Molecular FormulaC15H19FO5S
Molecular Weight330.40 g/mol
Exact Mass330.09
IUPAC Name3-(4-fluorophenyl)sulfonylpropyl 2-prop-2-enoxypropanoate
SMILESCC(C(=O)OCCCS(=O)(=O)C1=CC=C(C=C1)F)OCC=C
InChIInChI=1S/C15H19FO5S/c1-3-9-20-12(2)15(17)21-10-4-11-22(18,19)14-7-5-13(16)6-8-14/h3,5-8,12H,1,4,9-11H2,2H3
InChIKeyHIVIDLHSGCPXNU-UHFFFAOYSA-N
XLogP2.40
TPSA78.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms22
Complexity449

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.40
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-Fluorophenyl)sulfonylpropyl 2-prop-2-enoxypropanoate?
The IUPAC name of 3-(4-Fluorophenyl)sulfonylpropyl 2-prop-2-enoxypropanoate (CID 133600108) is 3-(4-fluorophenyl)sulfonylpropyl 2-prop-2-enoxypropanoate.
What is the SMILES notation for 3-(4-Fluorophenyl)sulfonylpropyl 2-prop-2-enoxypropanoate?
The canonical SMILES for 3-(4-Fluorophenyl)sulfonylpropyl 2-prop-2-enoxypropanoate is CC(C(=O)OCCCS(=O)(=O)C1=CC=C(C=C1)F)OCC=C.
What is the InChIKey of 3-(4-Fluorophenyl)sulfonylpropyl 2-prop-2-enoxypropanoate?
The InChIKey is HIVIDLHSGCPXNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FO5S/c1-3-9-20-12(2)15(17)21-10-4-11-22(18,19)14-7-5-13(16)6-8-14/h3,5-8,12H,1,4,9-11H2,2H3.
What are the key properties of 3-(4-Fluorophenyl)sulfonylpropyl 2-prop-2-enoxypropanoate?
3-(4-Fluorophenyl)sulfonylpropyl 2-prop-2-enoxypropanoate has a molecular weight of 330.40 g/mol, XLogP of 2.40, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-Fluorophenyl)sulfonylpropyl 2-prop-2-enoxypropanoate is sourced from PubChem (CID 133600108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).