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

C14H12ClFN4O6S — CID 87759073

IUPAC3-[4-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]propyl methanesulfonate
SMILESCS(=O)(=O)OCCCc1nonc1-c1noc(=O)n1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C14H12ClFN4O6S/c1-27(22,23)24-6-2-3-11-12(18-26-17-11)13-19-25-14(21)20(13)8-4-5-10(16)9(15)7-8/h4-5,7H,2-3,6H2,1H3
InChIKeyOMFJBGKHVIOYCM-UHFFFAOYSA-N
MW418.79 g/mol
LogP1.58
Rot. Bonds7

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

3-[4-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]propyl methanesulfonate (PubChem CID 87759073) has the molecular formula C14H12ClFN4O6S and a molecular weight of 418.79 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]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]propyl methanesulfonate
PubChem CID87759073
Molecular FormulaC14H12ClFN4O6S
Molecular Weight418.79 g/mol
Exact Mass418.02
IUPAC Name3-[4-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]propyl methanesulfonate
SMILESCS(=O)(=O)OCCCc1nonc1-c1noc(=O)n1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C14H12ClFN4O6S/c1-27(22,23)24-6-2-3-11-12(18-26-17-11)13-19-25-14(21)20(13)8-4-5-10(16)9(15)7-8/h4-5,7H,2-3,6H2,1H3
InChIKeyOMFJBGKHVIOYCM-UHFFFAOYSA-N
XLogP1.58
TPSA130.32 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.79
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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]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]propyl methanesulfonate (CID 87759073) is 3-[4-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]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]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]propyl methanesulfonate is CS(=O)(=O)OCCCc1nonc1-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]propyl methanesulfonate?
The InChIKey is OMFJBGKHVIOYCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClFN4O6S/c1-27(22,23)24-6-2-3-11-12(18-26-17-11)13-19-25-14(21)20(13)8-4-5-10(16)9(15)7-8/h4-5,7H,2-3,6H2,1H3.
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]propyl methanesulfonate?
3-[4-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]propyl methanesulfonate has a molecular weight of 418.79 g/mol, XLogP of 1.58, 7 rotatable bonds, 0 hydrogen bond donors, and 10 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]propyl methanesulfonate is sourced from PubChem (CID 87759073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).