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

C16H13N3O6S — CID 33147172

IUPAC[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl] 4-methyl-3-nitrobenzenesulfonate
SMILESCc1nc(-c2ccc(OS(=O)(=O)c3ccc(C)c([N+](=O)[O-])c3)cc2)no1
InChIInChI=1S/C16H13N3O6S/c1-10-3-8-14(9-15(10)19(20)21)26(22,23)25-13-6-4-12(5-7-13)16-17-11(2)24-18-16/h3-9H,1-2H3
InChIKeyNYWYXIYKTYEKKI-UHFFFAOYSA-N
MW375.36 g/mol
LogP3.03
Rot. Bonds5

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

[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl] 4-methyl-3-nitrobenzenesulfonate (PubChem CID 33147172) has the molecular formula C16H13N3O6S and a molecular weight of 375.36 g/mol. Its IUPAC name is [4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl] 4-methyl-3-nitrobenzenesulfonate.

Molecular Properties

Compound Name[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl] 4-methyl-3-nitrobenzenesulfonate
PubChem CID33147172
Molecular FormulaC16H13N3O6S
Molecular Weight375.36 g/mol
Exact Mass375.05
IUPAC Name[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl] 4-methyl-3-nitrobenzenesulfonate
SMILESCc1nc(-c2ccc(OS(=O)(=O)c3ccc(C)c([N+](=O)[O-])c3)cc2)no1
InChIInChI=1S/C16H13N3O6S/c1-10-3-8-14(9-15(10)19(20)21)26(22,23)25-13-6-4-12(5-7-13)16-17-11(2)24-18-16/h3-9H,1-2H3
InChIKeyNYWYXIYKTYEKKI-UHFFFAOYSA-N
XLogP3.03
TPSA125.43 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.36
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl] 4-methyl-3-nitrobenzenesulfonate?
The IUPAC name of [4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl] 4-methyl-3-nitrobenzenesulfonate (CID 33147172) is [4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl] 4-methyl-3-nitrobenzenesulfonate.
What is the SMILES notation for [4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl] 4-methyl-3-nitrobenzenesulfonate?
The canonical SMILES for [4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl] 4-methyl-3-nitrobenzenesulfonate is Cc1nc(-c2ccc(OS(=O)(=O)c3ccc(C)c([N+](=O)[O-])c3)cc2)no1.
What is the InChIKey of [4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl] 4-methyl-3-nitrobenzenesulfonate?
The InChIKey is NYWYXIYKTYEKKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O6S/c1-10-3-8-14(9-15(10)19(20)21)26(22,23)25-13-6-4-12(5-7-13)16-17-11(2)24-18-16/h3-9H,1-2H3.
What are the key properties of [4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl] 4-methyl-3-nitrobenzenesulfonate?
[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl] 4-methyl-3-nitrobenzenesulfonate has a molecular weight of 375.36 g/mol, XLogP of 3.03, 5 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-methyl-3-nitrobenzenesulfonate is sourced from PubChem (CID 33147172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).