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

C19H20N2O6S — CID 55639110

IUPAC[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl] 4-(2-methoxyethoxy)-3-methylbenzenesulfonate
SMILESCOCCOc1ccc(S(=O)(=O)Oc2ccc(-c3noc(C)n3)cc2)cc1C
InChIInChI=1S/C19H20N2O6S/c1-13-12-17(8-9-18(13)25-11-10-24-3)28(22,23)27-16-6-4-15(5-7-16)19-20-14(2)26-21-19/h4-9,12H,10-11H2,1-3H3
InChIKeyDQBJQDRHBKUDAD-UHFFFAOYSA-N
MW404.44 g/mol
LogP3.15
Rot. Bonds8

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

[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl] 4-(2-methoxyethoxy)-3-methylbenzenesulfonate (PubChem CID 55639110) has the molecular formula C19H20N2O6S and a molecular weight of 404.44 g/mol. Its IUPAC name is [4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl] 4-(2-methoxyethoxy)-3-methylbenzenesulfonate.

Molecular Properties

Compound Name[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl] 4-(2-methoxyethoxy)-3-methylbenzenesulfonate
PubChem CID55639110
Molecular FormulaC19H20N2O6S
Molecular Weight404.44 g/mol
Exact Mass404.10
IUPAC Name[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl] 4-(2-methoxyethoxy)-3-methylbenzenesulfonate
SMILESCOCCOc1ccc(S(=O)(=O)Oc2ccc(-c3noc(C)n3)cc2)cc1C
InChIInChI=1S/C19H20N2O6S/c1-13-12-17(8-9-18(13)25-11-10-24-3)28(22,23)27-16-6-4-15(5-7-16)19-20-14(2)26-21-19/h4-9,12H,10-11H2,1-3H3
InChIKeyDQBJQDRHBKUDAD-UHFFFAOYSA-N
XLogP3.15
TPSA100.75 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.44
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[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] 2,4,6-trimethylbenzenesulfonate
CID 33147038
[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-fluoro-5-methylbenzenesulfonate
CID 39623861
3-(3-methoxy-4-propoxyphenyl)-5-methyl-1,2,4-oxadiazole
CID 46043975
3-(4-butoxyphenyl)-5-methyl-1,2,4-oxadiazole
CID 168997991
[4-(1,3,5-triazin-2-yl)phenyl] 4-methoxybenzenesulfonate
CID 159841173
N-methyl-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenoxy]acetamide
CID 47119130
[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl] acetate
CID 154709033
(4-tert-butylphenyl) 4-(2-methoxyethoxy)benzenesulfonate
CID 35292720
(4-acetylphenyl) 3-methyl-4-propan-2-yloxybenzenesulfonate
CID 39617500
N-[(4-methoxyphenyl)methyl-methyl-oxo-λ6-sulfanylidene]-4-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide
CID 158675656

Frequently Asked Questions

What is the IUPAC name of [4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl] 4-(2-methoxyethoxy)-3-methylbenzenesulfonate?
The IUPAC name of [4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl] 4-(2-methoxyethoxy)-3-methylbenzenesulfonate (CID 55639110) is [4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl] 4-(2-methoxyethoxy)-3-methylbenzenesulfonate.
What is the SMILES notation for [4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl] 4-(2-methoxyethoxy)-3-methylbenzenesulfonate?
The canonical SMILES for [4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl] 4-(2-methoxyethoxy)-3-methylbenzenesulfonate is COCCOc1ccc(S(=O)(=O)Oc2ccc(-c3noc(C)n3)cc2)cc1C.
What is the InChIKey of [4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl] 4-(2-methoxyethoxy)-3-methylbenzenesulfonate?
The InChIKey is DQBJQDRHBKUDAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O6S/c1-13-12-17(8-9-18(13)25-11-10-24-3)28(22,23)27-16-6-4-15(5-7-16)19-20-14(2)26-21-19/h4-9,12H,10-11H2,1-3H3.
What are the key properties of [4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl] 4-(2-methoxyethoxy)-3-methylbenzenesulfonate?
[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl] 4-(2-methoxyethoxy)-3-methylbenzenesulfonate has a molecular weight of 404.44 g/mol, XLogP of 3.15, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl] 4-(2-methoxyethoxy)-3-methylbenzenesulfonate is sourced from PubChem (CID 55639110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).