(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 4-(difluoromethylsulfonyl)benzoate

C17H12F2N2O5S — CID 7680223

IUPAC(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 4-(difluoromethylsulfonyl)benzoate
SMILESO=C(OCc1nc(-c2ccccc2)no1)c1ccc(S(=O)(=O)C(F)F)cc1
InChIInChI=1S/C17H12F2N2O5S/c18-17(19)27(23,24)13-8-6-12(7-9-13)16(22)25-10-14-20-15(21-26-14)11-4-2-1-3-5-11/h1-9,17H,10H2
InChIKeyLVQJVSKBFBFMRA-UHFFFAOYSA-N
MW394.36 g/mol
LogP3.09
Rot. Bonds6

About (3-phenyl-1,2,4-oxadiazol-5-yl)methyl 4-(difluoromethylsulfonyl)benzoate

(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 4-(difluoromethylsulfonyl)benzoate (PubChem CID 7680223) has the molecular formula C17H12F2N2O5S and a molecular weight of 394.36 g/mol. Its IUPAC name is (3-phenyl-1,2,4-oxadiazol-5-yl)methyl 4-(difluoromethylsulfonyl)benzoate.

Molecular Properties

Compound Name(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 4-(difluoromethylsulfonyl)benzoate
PubChem CID7680223
Molecular FormulaC17H12F2N2O5S
Molecular Weight394.36 g/mol
Exact Mass394.04
IUPAC Name(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 4-(difluoromethylsulfonyl)benzoate
SMILESO=C(OCc1nc(-c2ccccc2)no1)c1ccc(S(=O)(=O)C(F)F)cc1
InChIInChI=1S/C17H12F2N2O5S/c18-17(19)27(23,24)13-8-6-12(7-9-13)16(22)25-10-14-20-15(21-26-14)11-4-2-1-3-5-11/h1-9,17H,10H2
InChIKeyLVQJVSKBFBFMRA-UHFFFAOYSA-N
XLogP3.09
TPSA99.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.36
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (3-phenyl-1,2,4-oxadiazol-5-yl)methyl 4-(difluoromethylsulfonyl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3-phenyl-1,2,4-oxadiazol-5-yl)methyl 4-(difluoromethylsulfonyl)benzoate?
The IUPAC name of (3-phenyl-1,2,4-oxadiazol-5-yl)methyl 4-(difluoromethylsulfonyl)benzoate (CID 7680223) is (3-phenyl-1,2,4-oxadiazol-5-yl)methyl 4-(difluoromethylsulfonyl)benzoate.
What is the SMILES notation for (3-phenyl-1,2,4-oxadiazol-5-yl)methyl 4-(difluoromethylsulfonyl)benzoate?
The canonical SMILES for (3-phenyl-1,2,4-oxadiazol-5-yl)methyl 4-(difluoromethylsulfonyl)benzoate is O=C(OCc1nc(-c2ccccc2)no1)c1ccc(S(=O)(=O)C(F)F)cc1.
What is the InChIKey of (3-phenyl-1,2,4-oxadiazol-5-yl)methyl 4-(difluoromethylsulfonyl)benzoate?
The InChIKey is LVQJVSKBFBFMRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F2N2O5S/c18-17(19)27(23,24)13-8-6-12(7-9-13)16(22)25-10-14-20-15(21-26-14)11-4-2-1-3-5-11/h1-9,17H,10H2.
What are the key properties of (3-phenyl-1,2,4-oxadiazol-5-yl)methyl 4-(difluoromethylsulfonyl)benzoate?
(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 4-(difluoromethylsulfonyl)benzoate has a molecular weight of 394.36 g/mol, XLogP of 3.09, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-phenyl-1,2,4-oxadiazol-5-yl)methyl 4-(difluoromethylsulfonyl)benzoate is sourced from PubChem (CID 7680223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).