[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl] 2,4,6-trimethylbenzenesulfonate

C18H18N2O4S — CID 33147038

IUPAC[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl] 2,4,6-trimethylbenzenesulfonate
SMILESCc1cc(C)c(S(=O)(=O)Oc2ccc(-c3noc(C)n3)cc2)c(C)c1
InChIInChI=1S/C18H18N2O4S/c1-11-9-12(2)17(13(3)10-11)25(21,22)24-16-7-5-15(6-8-16)18-19-14(4)23-20-18/h5-10H,1-4H3
InChIKeyGAJXGSBBQAGVEL-UHFFFAOYSA-N
MW358.42 g/mol
LogP3.74
Rot. Bonds4

About [4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl] 2,4,6-trimethylbenzenesulfonate

[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl] 2,4,6-trimethylbenzenesulfonate (PubChem CID 33147038) has the molecular formula C18H18N2O4S and a molecular weight of 358.42 g/mol. Its IUPAC name is [4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl] 2,4,6-trimethylbenzenesulfonate.

Molecular Properties

Compound Name[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl] 2,4,6-trimethylbenzenesulfonate
PubChem CID33147038
Molecular FormulaC18H18N2O4S
Molecular Weight358.42 g/mol
Exact Mass358.10
IUPAC Name[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl] 2,4,6-trimethylbenzenesulfonate
SMILESCc1cc(C)c(S(=O)(=O)Oc2ccc(-c3noc(C)n3)cc2)c(C)c1
InChIInChI=1S/C18H18N2O4S/c1-11-9-12(2)17(13(3)10-11)25(21,22)24-16-7-5-15(6-8-16)18-19-14(4)23-20-18/h5-10H,1-4H3
InChIKeyGAJXGSBBQAGVEL-UHFFFAOYSA-N
XLogP3.74
TPSA82.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 53.74
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-difluorobenzenesulfonate
CID 33147004
[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] 4-(2-methoxyethoxy)-3-methylbenzenesulfonate
CID 55639110
4-(2,4,6-trimethylphenyl)sulfonyloxybenzoic acid
CID 45464558
[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl] acetate
CID 154709033
[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)phenoxy]boronic acid
CID 142792272
3-(4-butoxyphenyl)-5-methyl-1,2,4-oxadiazole
CID 168997991
N-(3,5-dimethylphenyl)-2-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)benzenesulfonamide
CID 46365724
3-(4-chlorophenyl)-5-methyl-1,2,4-oxadiazole
CID 684002
N-[4-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenoxy]phenyl]acetamide
CID 890855

Frequently Asked Questions

What is the IUPAC name of [4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl] 2,4,6-trimethylbenzenesulfonate?
The IUPAC name of [4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl] 2,4,6-trimethylbenzenesulfonate (CID 33147038) is [4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl] 2,4,6-trimethylbenzenesulfonate.
What is the SMILES notation for [4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl] 2,4,6-trimethylbenzenesulfonate?
The canonical SMILES for [4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl] 2,4,6-trimethylbenzenesulfonate is Cc1cc(C)c(S(=O)(=O)Oc2ccc(-c3noc(C)n3)cc2)c(C)c1.
What is the InChIKey of [4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl] 2,4,6-trimethylbenzenesulfonate?
The InChIKey is GAJXGSBBQAGVEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4S/c1-11-9-12(2)17(13(3)10-11)25(21,22)24-16-7-5-15(6-8-16)18-19-14(4)23-20-18/h5-10H,1-4H3.
What are the key properties of [4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl] 2,4,6-trimethylbenzenesulfonate?
[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl] 2,4,6-trimethylbenzenesulfonate has a molecular weight of 358.42 g/mol, XLogP of 3.74, 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] 2,4,6-trimethylbenzenesulfonate is sourced from PubChem (CID 33147038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).