ethyl 3-(4-methylsulfonylphenyl)-4-nitro-1,2-oxazole-5-carboxylate

C13H12N2O7S — CID 57496378

IUPACethyl 3-(4-methylsulfonylphenyl)-4-nitro-1,2-oxazole-5-carboxylate
SMILESCCOC(=O)c1onc(-c2ccc(S(C)(=O)=O)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C13H12N2O7S/c1-3-21-13(16)12-11(15(17)18)10(14-22-12)8-4-6-9(7-5-8)23(2,19)20/h4-7H,3H2,1-2H3
InChIKeyGFAOEVBIBAKLQP-UHFFFAOYSA-N
MW340.31 g/mol
LogP1.83
Rot. Bonds5

About ethyl 3-(4-methylsulfonylphenyl)-4-nitro-1,2-oxazole-5-carboxylate

ethyl 3-(4-methylsulfonylphenyl)-4-nitro-1,2-oxazole-5-carboxylate (PubChem CID 57496378) has the molecular formula C13H12N2O7S and a molecular weight of 340.31 g/mol. Its IUPAC name is ethyl 3-(4-methylsulfonylphenyl)-4-nitro-1,2-oxazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-methylsulfonylphenyl)-4-nitro-1,2-oxazole-5-carboxylate
PubChem CID57496378
Molecular FormulaC13H12N2O7S
Molecular Weight340.31 g/mol
Exact Mass340.04
IUPAC Nameethyl 3-(4-methylsulfonylphenyl)-4-nitro-1,2-oxazole-5-carboxylate
SMILESCCOC(=O)c1onc(-c2ccc(S(C)(=O)=O)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C13H12N2O7S/c1-3-21-13(16)12-11(15(17)18)10(14-22-12)8-4-6-9(7-5-8)23(2,19)20/h4-7H,3H2,1-2H3
InChIKeyGFAOEVBIBAKLQP-UHFFFAOYSA-N
XLogP1.83
TPSA129.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.31
LogP ≤ 51.83
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'}

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Related Compounds

ethyl 3-(4-bromophenyl)-4-nitro-1,2-oxazole-5-carboxylate
CID 66598806
ethyl 3-(4-methylphenyl)-4-(4-nitrophenyl)-1,2-oxazole-5-carboxylate
CID 102360140
ethyl 5-(4-methylsulfonylphenyl)-2H-triazole-4-carboxylate
CID 169398981
ethyl 4-(4-methylsulfonylphenyl)benzoate
CID 122488161
ethyl 4-nitro-3-(oxolan-2-ylmethyl)-1,2-oxazole-5-carboxylate
CID 46942076
ethyl 4-(4-nitrophenyl)-1,3-oxazole-5-carboxylate
CID 44542997
ethyl 4-(4-chlorobenzoyl)-3-(4-methoxyphenyl)-1,2-oxazole-5-carboxylate
CID 132531249
4-(4-ethoxyphenoxy)-5-methyl-3-(4-methylsulfonylphenyl)-1,2-oxazole
CID 142678572
ethyl 3,5-bis(2-nitrophenyl)-1,2-oxazole-4-carboxylate
CID 131867680
3-(4-methoxyphenyl)-5-methyl-4-nitro-1,2-oxazole
CID 154708659
ethyl 3-(4-nitrophenyl)-1,2-oxazole-5-carboxylate
CID 949375
diethyl 5-(4-nitrophenyl)furan-2,3-dicarboxylate
CID 164671795

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-methylsulfonylphenyl)-4-nitro-1,2-oxazole-5-carboxylate?
The IUPAC name of ethyl 3-(4-methylsulfonylphenyl)-4-nitro-1,2-oxazole-5-carboxylate (CID 57496378) is ethyl 3-(4-methylsulfonylphenyl)-4-nitro-1,2-oxazole-5-carboxylate.
What is the SMILES notation for ethyl 3-(4-methylsulfonylphenyl)-4-nitro-1,2-oxazole-5-carboxylate?
The canonical SMILES for ethyl 3-(4-methylsulfonylphenyl)-4-nitro-1,2-oxazole-5-carboxylate is CCOC(=O)c1onc(-c2ccc(S(C)(=O)=O)cc2)c1[N+](=O)[O-].
What is the InChIKey of ethyl 3-(4-methylsulfonylphenyl)-4-nitro-1,2-oxazole-5-carboxylate?
The InChIKey is GFAOEVBIBAKLQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O7S/c1-3-21-13(16)12-11(15(17)18)10(14-22-12)8-4-6-9(7-5-8)23(2,19)20/h4-7H,3H2,1-2H3.
What are the key properties of ethyl 3-(4-methylsulfonylphenyl)-4-nitro-1,2-oxazole-5-carboxylate?
ethyl 3-(4-methylsulfonylphenyl)-4-nitro-1,2-oxazole-5-carboxylate has a molecular weight of 340.31 g/mol, XLogP of 1.83, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-methylsulfonylphenyl)-4-nitro-1,2-oxazole-5-carboxylate is sourced from PubChem (CID 57496378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).