2-phenyl-1-[5-(2-phenyl-1-sulfoethenyl)-1,3,4-oxadiazol-2-yl]ethenesulfonic acid

C18H14N2O7S2 — CID 163965938

IUPAC2-phenyl-1-[5-(2-phenyl-1-sulfoethenyl)-1,3,4-oxadiazol-2-yl]ethenesulfonic acid
SMILESO=S(=O)(O)C(=Cc1ccccc1)c1nnc(C(=Cc2ccccc2)S(=O)(=O)O)o1
InChIInChI=1S/C18H14N2O7S2/c21-28(22,23)15(11-13-7-3-1-4-8-13)17-19-20-18(27-17)16(29(24,25)26)12-14-9-5-2-6-10-14/h1-12H,(H,21,22,23)(H,24,25,26)
InChIKeySLTMWBIBEGERAS-UHFFFAOYSA-N
MW434.45 g/mol
LogP2.84
Rot. Bonds6

About 2-phenyl-1-[5-(2-phenyl-1-sulfoethenyl)-1,3,4-oxadiazol-2-yl]ethenesulfonic acid

2-phenyl-1-[5-(2-phenyl-1-sulfoethenyl)-1,3,4-oxadiazol-2-yl]ethenesulfonic acid (PubChem CID 163965938) has the molecular formula C18H14N2O7S2 and a molecular weight of 434.45 g/mol. Its IUPAC name is 2-phenyl-1-[5-(2-phenyl-1-sulfoethenyl)-1,3,4-oxadiazol-2-yl]ethenesulfonic acid.

Molecular Properties

Compound Name2-phenyl-1-[5-(2-phenyl-1-sulfoethenyl)-1,3,4-oxadiazol-2-yl]ethenesulfonic acid
PubChem CID163965938
Molecular FormulaC18H14N2O7S2
Molecular Weight434.45 g/mol
Exact Mass434.02
IUPAC Name2-phenyl-1-[5-(2-phenyl-1-sulfoethenyl)-1,3,4-oxadiazol-2-yl]ethenesulfonic acid
SMILESO=S(=O)(O)C(=Cc1ccccc1)c1nnc(C(=Cc2ccccc2)S(=O)(=O)O)o1
InChIInChI=1S/C18H14N2O7S2/c21-28(22,23)15(11-13-7-3-1-4-8-13)17-19-20-18(27-17)16(29(24,25)26)12-14-9-5-2-6-10-14/h1-12H,(H,21,22,23)(H,24,25,26)
InChIKeySLTMWBIBEGERAS-UHFFFAOYSA-N
XLogP2.84
TPSA147.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.45
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-1-[5-(2-phenyl-1-sulfoethenyl)-1,3,4-oxadiazol-2-yl]ethenesulfonic acid?
The IUPAC name of 2-phenyl-1-[5-(2-phenyl-1-sulfoethenyl)-1,3,4-oxadiazol-2-yl]ethenesulfonic acid (CID 163965938) is 2-phenyl-1-[5-(2-phenyl-1-sulfoethenyl)-1,3,4-oxadiazol-2-yl]ethenesulfonic acid.
What is the SMILES notation for 2-phenyl-1-[5-(2-phenyl-1-sulfoethenyl)-1,3,4-oxadiazol-2-yl]ethenesulfonic acid?
The canonical SMILES for 2-phenyl-1-[5-(2-phenyl-1-sulfoethenyl)-1,3,4-oxadiazol-2-yl]ethenesulfonic acid is O=S(=O)(O)C(=Cc1ccccc1)c1nnc(C(=Cc2ccccc2)S(=O)(=O)O)o1.
What is the InChIKey of 2-phenyl-1-[5-(2-phenyl-1-sulfoethenyl)-1,3,4-oxadiazol-2-yl]ethenesulfonic acid?
The InChIKey is SLTMWBIBEGERAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O7S2/c21-28(22,23)15(11-13-7-3-1-4-8-13)17-19-20-18(27-17)16(29(24,25)26)12-14-9-5-2-6-10-14/h1-12H,(H,21,22,23)(H,24,25,26).
What are the key properties of 2-phenyl-1-[5-(2-phenyl-1-sulfoethenyl)-1,3,4-oxadiazol-2-yl]ethenesulfonic acid?
2-phenyl-1-[5-(2-phenyl-1-sulfoethenyl)-1,3,4-oxadiazol-2-yl]ethenesulfonic acid has a molecular weight of 434.45 g/mol, XLogP of 2.84, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-1-[5-(2-phenyl-1-sulfoethenyl)-1,3,4-oxadiazol-2-yl]ethenesulfonic acid is sourced from PubChem (CID 163965938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).