1-(1,2-oxazol-5-yl)ethanesulfonic acid

C5H7NO4S — CID 155439025

IUPAC1-(1,2-oxazol-5-yl)ethanesulfonic acid
SMILESCC(c1ccno1)S(=O)(=O)O
InChIInChI=1S/C5H7NO4S/c1-4(11(7,8)9)5-2-3-6-10-5/h2-4H,1H3,(H,7,8,9)
InChIKeyLIMAMELNDDBLML-UHFFFAOYSA-N
MW177.18 g/mol
LogP0.62
Rot. Bonds2

About 1-(1,2-oxazol-5-yl)ethanesulfonic acid

1-(1,2-oxazol-5-yl)ethanesulfonic acid (PubChem CID 155439025) has the molecular formula C5H7NO4S and a molecular weight of 177.18 g/mol. Its IUPAC name is 1-(1,2-oxazol-5-yl)ethanesulfonic acid.

Molecular Properties

Compound Name1-(1,2-oxazol-5-yl)ethanesulfonic acid
PubChem CID155439025
Molecular FormulaC5H7NO4S
Molecular Weight177.18 g/mol
Exact Mass177.01
IUPAC Name1-(1,2-oxazol-5-yl)ethanesulfonic acid
SMILESCC(c1ccno1)S(=O)(=O)O
InChIInChI=1S/C5H7NO4S/c1-4(11(7,8)9)5-2-3-6-10-5/h2-4H,1H3,(H,7,8,9)
InChIKeyLIMAMELNDDBLML-UHFFFAOYSA-N
XLogP0.62
TPSA80.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.18
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(1,2-oxazol-5-yl)ethanesulfonic acid?
The IUPAC name of 1-(1,2-oxazol-5-yl)ethanesulfonic acid (CID 155439025) is 1-(1,2-oxazol-5-yl)ethanesulfonic acid.
What is the SMILES notation for 1-(1,2-oxazol-5-yl)ethanesulfonic acid?
The canonical SMILES for 1-(1,2-oxazol-5-yl)ethanesulfonic acid is CC(c1ccno1)S(=O)(=O)O.
What is the InChIKey of 1-(1,2-oxazol-5-yl)ethanesulfonic acid?
The InChIKey is LIMAMELNDDBLML-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7NO4S/c1-4(11(7,8)9)5-2-3-6-10-5/h2-4H,1H3,(H,7,8,9).
What are the key properties of 1-(1,2-oxazol-5-yl)ethanesulfonic acid?
1-(1,2-oxazol-5-yl)ethanesulfonic acid has a molecular weight of 177.18 g/mol, XLogP of 0.62, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2-oxazol-5-yl)ethanesulfonic acid is sourced from PubChem (CID 155439025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).