5-(4-methylphenyl)sulfonyl-4-(3-nitrophenyl)-1,3-oxazole

C16H12N2O5S — CID 138972647

IUPAC5-(4-methylphenyl)sulfonyl-4-(3-nitrophenyl)-1,3-oxazole
SMILESCc1ccc(S(=O)(=O)c2ocnc2-c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C16H12N2O5S/c1-11-5-7-14(8-6-11)24(21,22)16-15(17-10-23-16)12-3-2-4-13(9-12)18(19)20/h2-10H,1H3
InChIKeyUJYSUHVJBDBIJX-UHFFFAOYSA-N
MW344.35 g/mol
LogP3.39
Rot. Bonds4

About 5-(4-methylphenyl)sulfonyl-4-(3-nitrophenyl)-1,3-oxazole

5-(4-methylphenyl)sulfonyl-4-(3-nitrophenyl)-1,3-oxazole (PubChem CID 138972647) has the molecular formula C16H12N2O5S and a molecular weight of 344.35 g/mol. Its IUPAC name is 5-(4-methylphenyl)sulfonyl-4-(3-nitrophenyl)-1,3-oxazole.

Molecular Properties

Compound Name5-(4-methylphenyl)sulfonyl-4-(3-nitrophenyl)-1,3-oxazole
PubChem CID138972647
Molecular FormulaC16H12N2O5S
Molecular Weight344.35 g/mol
Exact Mass344.05
IUPAC Name5-(4-methylphenyl)sulfonyl-4-(3-nitrophenyl)-1,3-oxazole
SMILESCc1ccc(S(=O)(=O)c2ocnc2-c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C16H12N2O5S/c1-11-5-7-14(8-6-11)24(21,22)16-15(17-10-23-16)12-3-2-4-13(9-12)18(19)20/h2-10H,1H3
InChIKeyUJYSUHVJBDBIJX-UHFFFAOYSA-N
XLogP3.39
TPSA103.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.35
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methylphenyl)sulfonyl-4-(3-nitrophenyl)-1,3-oxazole?
The IUPAC name of 5-(4-methylphenyl)sulfonyl-4-(3-nitrophenyl)-1,3-oxazole (CID 138972647) is 5-(4-methylphenyl)sulfonyl-4-(3-nitrophenyl)-1,3-oxazole.
What is the SMILES notation for 5-(4-methylphenyl)sulfonyl-4-(3-nitrophenyl)-1,3-oxazole?
The canonical SMILES for 5-(4-methylphenyl)sulfonyl-4-(3-nitrophenyl)-1,3-oxazole is Cc1ccc(S(=O)(=O)c2ocnc2-c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of 5-(4-methylphenyl)sulfonyl-4-(3-nitrophenyl)-1,3-oxazole?
The InChIKey is UJYSUHVJBDBIJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O5S/c1-11-5-7-14(8-6-11)24(21,22)16-15(17-10-23-16)12-3-2-4-13(9-12)18(19)20/h2-10H,1H3.
What are the key properties of 5-(4-methylphenyl)sulfonyl-4-(3-nitrophenyl)-1,3-oxazole?
5-(4-methylphenyl)sulfonyl-4-(3-nitrophenyl)-1,3-oxazole has a molecular weight of 344.35 g/mol, XLogP of 3.39, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylphenyl)sulfonyl-4-(3-nitrophenyl)-1,3-oxazole is sourced from PubChem (CID 138972647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).