3-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-2,2-dimethylpropanoic acid

C13H14N2O7S — CID 86344087

IUPAC3-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-2,2-dimethylpropanoic acid
SMILESCC(C)(COc1no[n+]([O-])c1S(=O)(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C13H14N2O7S/c1-13(2,12(16)17)8-21-10-11(15(18)22-14-10)23(19,20)9-6-4-3-5-7-9/h3-7H,8H2,1-2H3,(H,16,17)
InChIKeyYTVFHHISNCGARJ-UHFFFAOYSA-N
MW342.33 g/mol
LogP0.63
Rot. Bonds6

About 3-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-2,2-dimethylpropanoic acid

3-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-2,2-dimethylpropanoic acid (PubChem CID 86344087) has the molecular formula C13H14N2O7S and a molecular weight of 342.33 g/mol. Its IUPAC name is 3-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-2,2-dimethylpropanoic acid
PubChem CID86344087
Molecular FormulaC13H14N2O7S
Molecular Weight342.33 g/mol
Exact Mass342.05
IUPAC Name3-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-2,2-dimethylpropanoic acid
SMILESCC(C)(COc1no[n+]([O-])c1S(=O)(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C13H14N2O7S/c1-13(2,12(16)17)8-21-10-11(15(18)22-14-10)23(19,20)9-6-4-3-5-7-9/h3-7H,8H2,1-2H3,(H,16,17)
InChIKeyYTVFHHISNCGARJ-UHFFFAOYSA-N
XLogP0.63
TPSA133.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.33
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-2,2-dimethylpropanoic acid (CID 86344087) is 3-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-2,2-dimethylpropanoic acid is CC(C)(COc1no[n+]([O-])c1S(=O)(=O)c1ccccc1)C(=O)O.
What is the InChIKey of 3-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-2,2-dimethylpropanoic acid?
The InChIKey is YTVFHHISNCGARJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O7S/c1-13(2,12(16)17)8-21-10-11(15(18)22-14-10)23(19,20)9-6-4-3-5-7-9/h3-7H,8H2,1-2H3,(H,16,17).
What are the key properties of 3-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-2,2-dimethylpropanoic acid?
3-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-2,2-dimethylpropanoic acid has a molecular weight of 342.33 g/mol, XLogP of 0.63, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 86344087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).