[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(difluoromethylsulfonyl)benzoate

C18H14F2N2O5S — CID 7679723

IUPAC[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(difluoromethylsulfonyl)benzoate
SMILESCc1ccccc1-c1noc(COC(=O)c2ccc(S(=O)(=O)C(F)F)cc2)n1
InChIInChI=1S/C18H14F2N2O5S/c1-11-4-2-3-5-14(11)16-21-15(27-22-16)10-26-17(23)12-6-8-13(9-7-12)28(24,25)18(19)20/h2-9,18H,10H2,1H3
InChIKeyIHPUOZAJQQWGIJ-UHFFFAOYSA-N
MW408.38 g/mol
LogP3.40
Rot. Bonds6

About [3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(difluoromethylsulfonyl)benzoate

[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(difluoromethylsulfonyl)benzoate (PubChem CID 7679723) has the molecular formula C18H14F2N2O5S and a molecular weight of 408.38 g/mol. Its IUPAC name is [3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(difluoromethylsulfonyl)benzoate.

Molecular Properties

Compound Name[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(difluoromethylsulfonyl)benzoate
PubChem CID7679723
Molecular FormulaC18H14F2N2O5S
Molecular Weight408.38 g/mol
Exact Mass408.06
IUPAC Name[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(difluoromethylsulfonyl)benzoate
SMILESCc1ccccc1-c1noc(COC(=O)c2ccc(S(=O)(=O)C(F)F)cc2)n1
InChIInChI=1S/C18H14F2N2O5S/c1-11-4-2-3-5-14(11)16-21-15(27-22-16)10-26-17(23)12-6-8-13(9-7-12)28(24,25)18(19)20/h2-9,18H,10H2,1H3
InChIKeyIHPUOZAJQQWGIJ-UHFFFAOYSA-N
XLogP3.40
TPSA99.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.38
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(difluoromethylsulfonyl)benzoate?
The IUPAC name of [3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(difluoromethylsulfonyl)benzoate (CID 7679723) is [3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(difluoromethylsulfonyl)benzoate.
What is the SMILES notation for [3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(difluoromethylsulfonyl)benzoate?
The canonical SMILES for [3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(difluoromethylsulfonyl)benzoate is Cc1ccccc1-c1noc(COC(=O)c2ccc(S(=O)(=O)C(F)F)cc2)n1.
What is the InChIKey of [3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(difluoromethylsulfonyl)benzoate?
The InChIKey is IHPUOZAJQQWGIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F2N2O5S/c1-11-4-2-3-5-14(11)16-21-15(27-22-16)10-26-17(23)12-6-8-13(9-7-12)28(24,25)18(19)20/h2-9,18H,10H2,1H3.
What are the key properties of [3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(difluoromethylsulfonyl)benzoate?
[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(difluoromethylsulfonyl)benzoate has a molecular weight of 408.38 g/mol, XLogP of 3.40, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(difluoromethylsulfonyl)benzoate is sourced from PubChem (CID 7679723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).