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

C13H10ClFN4O6S — CID 58941958

IUPAC2-[4-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]ethyl methanesulfonate
SMILESCS(=O)(=O)OCCc1nonc1-c1noc(=O)n1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C13H10ClFN4O6S/c1-26(21,22)23-5-4-10-11(17-25-16-10)12-18-24-13(20)19(12)7-2-3-9(15)8(14)6-7/h2-3,6H,4-5H2,1H3
InChIKeyXGRLOWOBUDMPTI-UHFFFAOYSA-N
MW404.76 g/mol
LogP1.19
Rot. Bonds6

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

2-[4-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]ethyl methanesulfonate (PubChem CID 58941958) has the molecular formula C13H10ClFN4O6S and a molecular weight of 404.76 g/mol. Its IUPAC name is 2-[4-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]ethyl methanesulfonate.

Molecular Properties

Compound Name2-[4-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]ethyl methanesulfonate
PubChem CID58941958
Molecular FormulaC13H10ClFN4O6S
Molecular Weight404.76 g/mol
Exact Mass404.00
IUPAC Name2-[4-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]ethyl methanesulfonate
SMILESCS(=O)(=O)OCCc1nonc1-c1noc(=O)n1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C13H10ClFN4O6S/c1-26(21,22)23-5-4-10-11(17-25-16-10)12-18-24-13(20)19(12)7-2-3-9(15)8(14)6-7/h2-3,6H,4-5H2,1H3
InChIKeyXGRLOWOBUDMPTI-UHFFFAOYSA-N
XLogP1.19
TPSA130.32 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.76
LogP ≤ 51.19
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 2-[4-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]ethyl methanesulfonate?
The IUPAC name of 2-[4-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]ethyl methanesulfonate (CID 58941958) is 2-[4-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]ethyl methanesulfonate.
What is the SMILES notation for 2-[4-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]ethyl methanesulfonate?
The canonical SMILES for 2-[4-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]ethyl methanesulfonate is CS(=O)(=O)OCCc1nonc1-c1noc(=O)n1-c1ccc(F)c(Cl)c1.
What is the InChIKey of 2-[4-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]ethyl methanesulfonate?
The InChIKey is XGRLOWOBUDMPTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClFN4O6S/c1-26(21,22)23-5-4-10-11(17-25-16-10)12-18-24-13(20)19(12)7-2-3-9(15)8(14)6-7/h2-3,6H,4-5H2,1H3.
What are the key properties of 2-[4-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]ethyl methanesulfonate?
2-[4-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]ethyl methanesulfonate has a molecular weight of 404.76 g/mol, XLogP of 1.19, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]ethyl methanesulfonate is sourced from PubChem (CID 58941958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).