1-(1,3,4-oxadiazol-2-yl)-2-phenylethanesulfonic acid

C10H10N2O4S — CID 150201340

IUPAC1-(1,3,4-oxadiazol-2-yl)-2-phenylethanesulfonic acid
SMILESO=S(=O)(O)C(Cc1ccccc1)c1nnco1
InChIInChI=1S/C10H10N2O4S/c13-17(14,15)9(10-12-11-7-16-10)6-8-4-2-1-3-5-8/h1-5,7,9H,6H2,(H,13,14,15)
InChIKeyFPNYAALPBAGHPP-UHFFFAOYSA-N
MW254.27 g/mol
LogP1.24
Rot. Bonds4

About 1-(1,3,4-oxadiazol-2-yl)-2-phenylethanesulfonic acid

1-(1,3,4-oxadiazol-2-yl)-2-phenylethanesulfonic acid (PubChem CID 150201340) has the molecular formula C10H10N2O4S and a molecular weight of 254.27 g/mol. Its IUPAC name is 1-(1,3,4-oxadiazol-2-yl)-2-phenylethanesulfonic acid.

Molecular Properties

Compound Name1-(1,3,4-oxadiazol-2-yl)-2-phenylethanesulfonic acid
PubChem CID150201340
Molecular FormulaC10H10N2O4S
Molecular Weight254.27 g/mol
Exact Mass254.04
IUPAC Name1-(1,3,4-oxadiazol-2-yl)-2-phenylethanesulfonic acid
SMILESO=S(=O)(O)C(Cc1ccccc1)c1nnco1
InChIInChI=1S/C10H10N2O4S/c13-17(14,15)9(10-12-11-7-16-10)6-8-4-2-1-3-5-8/h1-5,7,9H,6H2,(H,13,14,15)
InChIKeyFPNYAALPBAGHPP-UHFFFAOYSA-N
XLogP1.24
TPSA93.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.27
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 1-(1,3,4-oxadiazol-2-yl)-2-phenylethanesulfonic acid?
The IUPAC name of 1-(1,3,4-oxadiazol-2-yl)-2-phenylethanesulfonic acid (CID 150201340) is 1-(1,3,4-oxadiazol-2-yl)-2-phenylethanesulfonic acid.
What is the SMILES notation for 1-(1,3,4-oxadiazol-2-yl)-2-phenylethanesulfonic acid?
The canonical SMILES for 1-(1,3,4-oxadiazol-2-yl)-2-phenylethanesulfonic acid is O=S(=O)(O)C(Cc1ccccc1)c1nnco1.
What is the InChIKey of 1-(1,3,4-oxadiazol-2-yl)-2-phenylethanesulfonic acid?
The InChIKey is FPNYAALPBAGHPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O4S/c13-17(14,15)9(10-12-11-7-16-10)6-8-4-2-1-3-5-8/h1-5,7,9H,6H2,(H,13,14,15).
What are the key properties of 1-(1,3,4-oxadiazol-2-yl)-2-phenylethanesulfonic acid?
1-(1,3,4-oxadiazol-2-yl)-2-phenylethanesulfonic acid has a molecular weight of 254.27 g/mol, XLogP of 1.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3,4-oxadiazol-2-yl)-2-phenylethanesulfonic acid is sourced from PubChem (CID 150201340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).