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

C12H8ClFN4O6S — CID 87759233

IUPAC[[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-(1,2,5-oxadiazol-3-yl)methyl] methanesulfonate
SMILESCS(=O)(=O)OC(c1cnon1)c1noc(=O)n1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C12H8ClFN4O6S/c1-25(20,21)23-10(9-5-15-24-16-9)11-17-22-12(19)18(11)6-2-3-8(14)7(13)4-6/h2-5,10H,1H3
InChIKeyDELQSGFKCXCKGD-UHFFFAOYSA-N
MW390.74 g/mol
LogP1.07
Rot. Bonds5

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

[[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-(1,2,5-oxadiazol-3-yl)methyl] methanesulfonate (PubChem CID 87759233) has the molecular formula C12H8ClFN4O6S and a molecular weight of 390.74 g/mol. Its IUPAC name is [[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-(1,2,5-oxadiazol-3-yl)methyl] methanesulfonate.

Molecular Properties

Compound Name[[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-(1,2,5-oxadiazol-3-yl)methyl] methanesulfonate
PubChem CID87759233
Molecular FormulaC12H8ClFN4O6S
Molecular Weight390.74 g/mol
Exact Mass389.98
IUPAC Name[[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-(1,2,5-oxadiazol-3-yl)methyl] methanesulfonate
SMILESCS(=O)(=O)OC(c1cnon1)c1noc(=O)n1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C12H8ClFN4O6S/c1-25(20,21)23-10(9-5-15-24-16-9)11-17-22-12(19)18(11)6-2-3-8(14)7(13)4-6/h2-5,10H,1H3
InChIKeyDELQSGFKCXCKGD-UHFFFAOYSA-N
XLogP1.07
TPSA130.32 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.74
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-(1,2,5-oxadiazol-3-yl)methyl] methanesulfonate?
The IUPAC name of [[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-(1,2,5-oxadiazol-3-yl)methyl] methanesulfonate (CID 87759233) is [[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-(1,2,5-oxadiazol-3-yl)methyl] methanesulfonate.
What is the SMILES notation for [[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-(1,2,5-oxadiazol-3-yl)methyl] methanesulfonate?
The canonical SMILES for [[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-(1,2,5-oxadiazol-3-yl)methyl] methanesulfonate is CS(=O)(=O)OC(c1cnon1)c1noc(=O)n1-c1ccc(F)c(Cl)c1.
What is the InChIKey of [[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-(1,2,5-oxadiazol-3-yl)methyl] methanesulfonate?
The InChIKey is DELQSGFKCXCKGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClFN4O6S/c1-25(20,21)23-10(9-5-15-24-16-9)11-17-22-12(19)18(11)6-2-3-8(14)7(13)4-6/h2-5,10H,1H3.
What are the key properties of [[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-(1,2,5-oxadiazol-3-yl)methyl] methanesulfonate?
[[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-(1,2,5-oxadiazol-3-yl)methyl] methanesulfonate has a molecular weight of 390.74 g/mol, XLogP of 1.07, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-(1,2,5-oxadiazol-3-yl)methyl] methanesulfonate is sourced from PubChem (CID 87759233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).