1,2-oxazol-3-ylsulfonyl acetate

C5H5NO5S — CID 175097891

IUPAC1,2-oxazol-3-ylsulfonyl acetate
SMILESCC(=O)OS(=O)(=O)c1ccon1
InChIInChI=1S/C5H5NO5S/c1-4(7)11-12(8,9)5-2-3-10-6-5/h2-3H,1H3
InChIKeyCZHMCRRWQZKFPW-UHFFFAOYSA-N
MW191.16 g/mol
LogP-0.07
Rot. Bonds2

About 1,2-oxazol-3-ylsulfonyl acetate

1,2-oxazol-3-ylsulfonyl acetate (PubChem CID 175097891) has the molecular formula C5H5NO5S and a molecular weight of 191.16 g/mol. Its IUPAC name is 1,2-oxazol-3-ylsulfonyl acetate.

Molecular Properties

Compound Name1,2-oxazol-3-ylsulfonyl acetate
PubChem CID175097891
Molecular FormulaC5H5NO5S
Molecular Weight191.16 g/mol
Exact Mass190.99
IUPAC Name1,2-oxazol-3-ylsulfonyl acetate
SMILESCC(=O)OS(=O)(=O)c1ccon1
InChIInChI=1S/C5H5NO5S/c1-4(7)11-12(8,9)5-2-3-10-6-5/h2-3H,1H3
InChIKeyCZHMCRRWQZKFPW-UHFFFAOYSA-N
XLogP-0.07
TPSA86.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.16
LogP ≤ 5-0.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2-oxazol-3-ylsulfonyl acetate?
The IUPAC name of 1,2-oxazol-3-ylsulfonyl acetate (CID 175097891) is 1,2-oxazol-3-ylsulfonyl acetate.
What is the SMILES notation for 1,2-oxazol-3-ylsulfonyl acetate?
The canonical SMILES for 1,2-oxazol-3-ylsulfonyl acetate is CC(=O)OS(=O)(=O)c1ccon1.
What is the InChIKey of 1,2-oxazol-3-ylsulfonyl acetate?
The InChIKey is CZHMCRRWQZKFPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5NO5S/c1-4(7)11-12(8,9)5-2-3-10-6-5/h2-3H,1H3.
What are the key properties of 1,2-oxazol-3-ylsulfonyl acetate?
1,2-oxazol-3-ylsulfonyl acetate has a molecular weight of 191.16 g/mol, XLogP of -0.07, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-oxazol-3-ylsulfonyl acetate is sourced from PubChem (CID 175097891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).