3-[[4-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]oxy]propyl methanesulfonate

C14H12ClFN4O7S — CID 139461511

IUPAC3-[[4-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]oxy]propyl methanesulfonate
SMILESCS(=O)(=O)OCCCOc1nonc1-c1noc(=O)n1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C14H12ClFN4O7S/c1-28(22,23)25-6-2-5-24-13-11(17-27-19-13)12-18-26-14(21)20(12)8-3-4-10(16)9(15)7-8/h3-4,7H,2,5-6H2,1H3
InChIKeyOQRIYCFRZOWJHF-UHFFFAOYSA-N
MW434.79 g/mol
LogP1.41
Rot. Bonds8

About 3-[[4-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]oxy]propyl methanesulfonate

3-[[4-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]oxy]propyl methanesulfonate (PubChem CID 139461511) has the molecular formula C14H12ClFN4O7S and a molecular weight of 434.79 g/mol. Its IUPAC name is 3-[[4-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]oxy]propyl methanesulfonate.

Molecular Properties

Compound Name3-[[4-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]oxy]propyl methanesulfonate
PubChem CID139461511
Molecular FormulaC14H12ClFN4O7S
Molecular Weight434.79 g/mol
Exact Mass434.01
IUPAC Name3-[[4-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]oxy]propyl methanesulfonate
SMILESCS(=O)(=O)OCCCOc1nonc1-c1noc(=O)n1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C14H12ClFN4O7S/c1-28(22,23)25-6-2-5-24-13-11(17-27-19-13)12-18-26-14(21)20(12)8-3-4-10(16)9(15)7-8/h3-4,7H,2,5-6H2,1H3
InChIKeyOQRIYCFRZOWJHF-UHFFFAOYSA-N
XLogP1.41
TPSA139.55 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.79
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]oxy]propyl methanesulfonate?
The IUPAC name of 3-[[4-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]oxy]propyl methanesulfonate (CID 139461511) is 3-[[4-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]oxy]propyl methanesulfonate.
What is the SMILES notation for 3-[[4-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]oxy]propyl methanesulfonate?
The canonical SMILES for 3-[[4-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]oxy]propyl methanesulfonate is CS(=O)(=O)OCCCOc1nonc1-c1noc(=O)n1-c1ccc(F)c(Cl)c1.
What is the InChIKey of 3-[[4-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]oxy]propyl methanesulfonate?
The InChIKey is OQRIYCFRZOWJHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClFN4O7S/c1-28(22,23)25-6-2-5-24-13-11(17-27-19-13)12-18-26-14(21)20(12)8-3-4-10(16)9(15)7-8/h3-4,7H,2,5-6H2,1H3.
What are the key properties of 3-[[4-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]oxy]propyl methanesulfonate?
3-[[4-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]oxy]propyl methanesulfonate has a molecular weight of 434.79 g/mol, XLogP of 1.41, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]oxy]propyl methanesulfonate is sourced from PubChem (CID 139461511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).