[4-(1,3,4-oxadiazol-2-yl)phenyl] 3-(4-methylphenyl)sulfonylpropanoate

C18H16N2O5S — CID 24983156

IUPAC[4-(1,3,4-oxadiazol-2-yl)phenyl] 3-(4-methylphenyl)sulfonylpropanoate
SMILESCc1ccc(S(=O)(=O)CCC(=O)Oc2ccc(-c3nnco3)cc2)cc1
InChIInChI=1S/C18H16N2O5S/c1-13-2-8-16(9-3-13)26(22,23)11-10-17(21)25-15-6-4-14(5-7-15)18-20-19-12-24-18/h2-9,12H,10-11H2,1H3
InChIKeyAIHFYCKPALJBKE-UHFFFAOYSA-N
MW372.40 g/mol
LogP2.81
Rot. Bonds6

About [4-(1,3,4-oxadiazol-2-yl)phenyl] 3-(4-methylphenyl)sulfonylpropanoate

[4-(1,3,4-oxadiazol-2-yl)phenyl] 3-(4-methylphenyl)sulfonylpropanoate (PubChem CID 24983156) has the molecular formula C18H16N2O5S and a molecular weight of 372.40 g/mol. Its IUPAC name is [4-(1,3,4-oxadiazol-2-yl)phenyl] 3-(4-methylphenyl)sulfonylpropanoate.

Molecular Properties

Compound Name[4-(1,3,4-oxadiazol-2-yl)phenyl] 3-(4-methylphenyl)sulfonylpropanoate
PubChem CID24983156
Molecular FormulaC18H16N2O5S
Molecular Weight372.40 g/mol
Exact Mass372.08
IUPAC Name[4-(1,3,4-oxadiazol-2-yl)phenyl] 3-(4-methylphenyl)sulfonylpropanoate
SMILESCc1ccc(S(=O)(=O)CCC(=O)Oc2ccc(-c3nnco3)cc2)cc1
InChIInChI=1S/C18H16N2O5S/c1-13-2-8-16(9-3-13)26(22,23)11-10-17(21)25-15-6-4-14(5-7-15)18-20-19-12-24-18/h2-9,12H,10-11H2,1H3
InChIKeyAIHFYCKPALJBKE-UHFFFAOYSA-N
XLogP2.81
TPSA99.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.40
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(1,3,4-oxadiazol-2-yl)phenyl] 3-(4-methylphenyl)sulfonylpropanoate?
The IUPAC name of [4-(1,3,4-oxadiazol-2-yl)phenyl] 3-(4-methylphenyl)sulfonylpropanoate (CID 24983156) is [4-(1,3,4-oxadiazol-2-yl)phenyl] 3-(4-methylphenyl)sulfonylpropanoate.
What is the SMILES notation for [4-(1,3,4-oxadiazol-2-yl)phenyl] 3-(4-methylphenyl)sulfonylpropanoate?
The canonical SMILES for [4-(1,3,4-oxadiazol-2-yl)phenyl] 3-(4-methylphenyl)sulfonylpropanoate is Cc1ccc(S(=O)(=O)CCC(=O)Oc2ccc(-c3nnco3)cc2)cc1.
What is the InChIKey of [4-(1,3,4-oxadiazol-2-yl)phenyl] 3-(4-methylphenyl)sulfonylpropanoate?
The InChIKey is AIHFYCKPALJBKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O5S/c1-13-2-8-16(9-3-13)26(22,23)11-10-17(21)25-15-6-4-14(5-7-15)18-20-19-12-24-18/h2-9,12H,10-11H2,1H3.
What are the key properties of [4-(1,3,4-oxadiazol-2-yl)phenyl] 3-(4-methylphenyl)sulfonylpropanoate?
[4-(1,3,4-oxadiazol-2-yl)phenyl] 3-(4-methylphenyl)sulfonylpropanoate has a molecular weight of 372.40 g/mol, XLogP of 2.81, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3,4-oxadiazol-2-yl)phenyl] 3-(4-methylphenyl)sulfonylpropanoate is sourced from PubChem (CID 24983156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).