[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl] 2,4-difluorobenzenesulfonate

C15H10F2N2O4S — CID 33147004

IUPAC[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl] 2,4-difluorobenzenesulfonate
SMILESCc1nc(-c2ccc(OS(=O)(=O)c3ccc(F)cc3F)cc2)no1
InChIInChI=1S/C15H10F2N2O4S/c1-9-18-15(19-22-9)10-2-5-12(6-3-10)23-24(20,21)14-7-4-11(16)8-13(14)17/h2-8H,1H3
InChIKeyPYSLTSOBTMESNT-UHFFFAOYSA-N
MW352.32 g/mol
LogP3.09
Rot. Bonds4

About [4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl] 2,4-difluorobenzenesulfonate

[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl] 2,4-difluorobenzenesulfonate (PubChem CID 33147004) has the molecular formula C15H10F2N2O4S and a molecular weight of 352.32 g/mol. Its IUPAC name is [4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl] 2,4-difluorobenzenesulfonate.

Molecular Properties

Compound Name[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl] 2,4-difluorobenzenesulfonate
PubChem CID33147004
Molecular FormulaC15H10F2N2O4S
Molecular Weight352.32 g/mol
Exact Mass352.03
IUPAC Name[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl] 2,4-difluorobenzenesulfonate
SMILESCc1nc(-c2ccc(OS(=O)(=O)c3ccc(F)cc3F)cc2)no1
InChIInChI=1S/C15H10F2N2O4S/c1-9-18-15(19-22-9)10-2-5-12(6-3-10)23-24(20,21)14-7-4-11(16)8-13(14)17/h2-8H,1H3
InChIKeyPYSLTSOBTMESNT-UHFFFAOYSA-N
XLogP3.09
TPSA82.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.32
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl] 2-fluoro-5-methylbenzenesulfonate
CID 39623861
[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl] 2,4,6-trimethylbenzenesulfonate
CID 33147038
[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl] 4-methyl-3-nitrobenzenesulfonate
CID 33147172
[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl] 6-chloro-3-oxo-4H-1,4-benzoxazine-7-sulfonate
CID 55681704
[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl] 4-(2-methoxyethoxy)-3-methylbenzenesulfonate
CID 55639110
[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl] acetate
CID 154709033
(2,4-difluorophenyl)-methyl-oxo-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]imino-λ6-sulfane
CID 153332482
N-(2,4-difluorophenyl)-3-methyl-1-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]pyrazole-4-carboxamide
CID 50780812
N-(2-chloro-4-fluorophenyl)-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenoxy]acetamide
CID 51208532
3-(4-chlorophenyl)-5-methyl-1,2,4-oxadiazole
CID 684002
[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl] 5-acetamido-2-fluorobenzoate
CID 47571605
(4-methoxyphenyl) 2-chloro-4-fluorobenzenesulfonate
CID 47154507

Frequently Asked Questions

What is the IUPAC name of [4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl] 2,4-difluorobenzenesulfonate?
The IUPAC name of [4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl] 2,4-difluorobenzenesulfonate (CID 33147004) is [4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl] 2,4-difluorobenzenesulfonate.
What is the SMILES notation for [4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl] 2,4-difluorobenzenesulfonate?
The canonical SMILES for [4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl] 2,4-difluorobenzenesulfonate is Cc1nc(-c2ccc(OS(=O)(=O)c3ccc(F)cc3F)cc2)no1.
What is the InChIKey of [4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl] 2,4-difluorobenzenesulfonate?
The InChIKey is PYSLTSOBTMESNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F2N2O4S/c1-9-18-15(19-22-9)10-2-5-12(6-3-10)23-24(20,21)14-7-4-11(16)8-13(14)17/h2-8H,1H3.
What are the key properties of [4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl] 2,4-difluorobenzenesulfonate?
[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl] 2,4-difluorobenzenesulfonate has a molecular weight of 352.32 g/mol, XLogP of 3.09, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl] 2,4-difluorobenzenesulfonate is sourced from PubChem (CID 33147004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).