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

C16H13FN2O4S — CID 39623861

IUPAC[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl] 2-fluoro-5-methylbenzenesulfonate
SMILESCc1ccc(F)c(S(=O)(=O)Oc2ccc(-c3noc(C)n3)cc2)c1
InChIInChI=1S/C16H13FN2O4S/c1-10-3-8-14(17)15(9-10)24(20,21)23-13-6-4-12(5-7-13)16-18-11(2)22-19-16/h3-9H,1-2H3
InChIKeyLCMOHLLHOCVQIQ-UHFFFAOYSA-N
MW348.36 g/mol
LogP3.26
Rot. Bonds4

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

[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl] 2-fluoro-5-methylbenzenesulfonate (PubChem CID 39623861) has the molecular formula C16H13FN2O4S and a molecular weight of 348.36 g/mol. Its IUPAC name is [4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl] 2-fluoro-5-methylbenzenesulfonate.

Molecular Properties

Compound Name[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl] 2-fluoro-5-methylbenzenesulfonate
PubChem CID39623861
Molecular FormulaC16H13FN2O4S
Molecular Weight348.36 g/mol
Exact Mass348.06
IUPAC Name[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl] 2-fluoro-5-methylbenzenesulfonate
SMILESCc1ccc(F)c(S(=O)(=O)Oc2ccc(-c3noc(C)n3)cc2)c1
InChIInChI=1S/C16H13FN2O4S/c1-10-3-8-14(17)15(9-10)24(20,21)23-13-6-4-12(5-7-13)16-18-11(2)22-19-16/h3-9H,1-2H3
InChIKeyLCMOHLLHOCVQIQ-UHFFFAOYSA-N
XLogP3.26
TPSA82.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 53.26
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] 2,4-difluorobenzenesulfonate
CID 33147004
[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
3-(4-chlorophenyl)-5-methyl-1,2,4-oxadiazole
CID 684002
[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] 5-acetamido-2-fluorobenzoate
CID 47571605
(2-fluorophenyl)-methyl-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]imino-oxo-λ6-sulfane
CID 159426525
[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl] acetate
CID 154709033
N-(5-chloro-2-fluorophenyl)-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenoxy]acetamide
CID 51323285
3-(4-chloro-3-fluorophenyl)-5-methyl-1,2,4-oxadiazole
CID 170771267
[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenoxy]boronic acid
CID 142792272

Frequently Asked Questions

What is the IUPAC name of [4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl] 2-fluoro-5-methylbenzenesulfonate?
The IUPAC name of [4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl] 2-fluoro-5-methylbenzenesulfonate (CID 39623861) is [4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl] 2-fluoro-5-methylbenzenesulfonate.
What is the SMILES notation for [4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl] 2-fluoro-5-methylbenzenesulfonate?
The canonical SMILES for [4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl] 2-fluoro-5-methylbenzenesulfonate is Cc1ccc(F)c(S(=O)(=O)Oc2ccc(-c3noc(C)n3)cc2)c1.
What is the InChIKey of [4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl] 2-fluoro-5-methylbenzenesulfonate?
The InChIKey is LCMOHLLHOCVQIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN2O4S/c1-10-3-8-14(17)15(9-10)24(20,21)23-13-6-4-12(5-7-13)16-18-11(2)22-19-16/h3-9H,1-2H3.
What are the key properties of [4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl] 2-fluoro-5-methylbenzenesulfonate?
[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl] 2-fluoro-5-methylbenzenesulfonate has a molecular weight of 348.36 g/mol, XLogP of 3.26, 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-fluoro-5-methylbenzenesulfonate is sourced from PubChem (CID 39623861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).