5-[4-(1,1-dioxothietan-3-yl)oxyphenyl]-1,2-oxazole-3-carboxylic acid

C13H11NO6S — CID 117494066

IUPAC5-[4-(1,1-dioxothietan-3-yl)oxyphenyl]-1,2-oxazole-3-carboxylic acid
SMILESO=C(O)c1cc(-c2ccc(OC3CS(=O)(=O)C3)cc2)on1
InChIInChI=1S/C13H11NO6S/c15-13(16)11-5-12(20-14-11)8-1-3-9(4-2-8)19-10-6-21(17,18)7-10/h1-5,10H,6-7H2,(H,15,16)
InChIKeyYXVSETZHCZCVBX-UHFFFAOYSA-N
MW309.30 g/mol
LogP1.22
Rot. Bonds4

About 5-[4-(1,1-dioxothietan-3-yl)oxyphenyl]-1,2-oxazole-3-carboxylic acid

5-[4-(1,1-dioxothietan-3-yl)oxyphenyl]-1,2-oxazole-3-carboxylic acid (PubChem CID 117494066) has the molecular formula C13H11NO6S and a molecular weight of 309.30 g/mol. Its IUPAC name is 5-[4-(1,1-dioxothietan-3-yl)oxyphenyl]-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[4-(1,1-dioxothietan-3-yl)oxyphenyl]-1,2-oxazole-3-carboxylic acid
PubChem CID117494066
Molecular FormulaC13H11NO6S
Molecular Weight309.30 g/mol
Exact Mass309.03
IUPAC Name5-[4-(1,1-dioxothietan-3-yl)oxyphenyl]-1,2-oxazole-3-carboxylic acid
SMILESO=C(O)c1cc(-c2ccc(OC3CS(=O)(=O)C3)cc2)on1
InChIInChI=1S/C13H11NO6S/c15-13(16)11-5-12(20-14-11)8-1-3-9(4-2-8)19-10-6-21(17,18)7-10/h1-5,10H,6-7H2,(H,15,16)
InChIKeyYXVSETZHCZCVBX-UHFFFAOYSA-N
XLogP1.22
TPSA106.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.30
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[4-(1,1-dioxothietan-3-yl)oxyphenyl]-1,2-oxazol-3-amine
CID 117449852
5-[4-(4-fluorophenoxy)phenyl]-1,2-oxazole-3-carboxylic acid
CID 131955030
5-(4-chlorophenyl)-1,2-oxazole-3-carboxylic acid
CID 1133644
5-(4-propoxyphenyl)-1,2-oxazole-3-carboxylic acid
CID 54846705
[4-(4-chlorophenoxy)piperidin-1-yl]-(5-phenyl-1,2-oxazol-3-yl)methanone
CID 67169320
5-[3-methoxy-4-(1-methylazetidin-3-yl)oxyphenyl]-1,2-oxazole-3-carboxylic acid
CID 117489524
5-[4-(2-phenylethoxy)phenyl]-1,2-oxazole-3-carboxylic acid
CID 54846814
5-[4-(3-phenylpropoxy)phenyl]-1,2-oxazole-3-carboxylic acid
CID 54846850
4-[4-(1,1-dioxothietan-3-yl)oxyphenyl]-1,2-oxazol-5-amine
CID 117449862
5-[4-(oxetan-3-ylsulfanyl)phenyl]-1,2-oxazole-3-carboxylic acid
CID 117444036
5-(3-hydroxy-4-iodophenyl)-1,2-oxazole-3-carboxylic acid
CID 155392679
5-[4-(2-hydroxyethyl)phenyl]-1,2-oxazole-3-carboxylic acid
CID 115111153

Frequently Asked Questions

What is the IUPAC name of 5-[4-(1,1-dioxothietan-3-yl)oxyphenyl]-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 5-[4-(1,1-dioxothietan-3-yl)oxyphenyl]-1,2-oxazole-3-carboxylic acid (CID 117494066) is 5-[4-(1,1-dioxothietan-3-yl)oxyphenyl]-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 5-[4-(1,1-dioxothietan-3-yl)oxyphenyl]-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 5-[4-(1,1-dioxothietan-3-yl)oxyphenyl]-1,2-oxazole-3-carboxylic acid is O=C(O)c1cc(-c2ccc(OC3CS(=O)(=O)C3)cc2)on1.
What is the InChIKey of 5-[4-(1,1-dioxothietan-3-yl)oxyphenyl]-1,2-oxazole-3-carboxylic acid?
The InChIKey is YXVSETZHCZCVBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO6S/c15-13(16)11-5-12(20-14-11)8-1-3-9(4-2-8)19-10-6-21(17,18)7-10/h1-5,10H,6-7H2,(H,15,16).
What are the key properties of 5-[4-(1,1-dioxothietan-3-yl)oxyphenyl]-1,2-oxazole-3-carboxylic acid?
5-[4-(1,1-dioxothietan-3-yl)oxyphenyl]-1,2-oxazole-3-carboxylic acid has a molecular weight of 309.30 g/mol, XLogP of 1.22, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(1,1-dioxothietan-3-yl)oxyphenyl]-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 117494066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).