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

C12H12N2O7S — CID 44561691

IUPACethyl 2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]acetate
SMILESCCOC(=O)COc1no[n+]([O-])c1S(=O)(=O)c1ccccc1
InChIInChI=1S/C12H12N2O7S/c1-2-19-10(15)8-20-11-12(14(16)21-13-11)22(17,18)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3
InChIKeyASRJZRGZIQFWTE-UHFFFAOYSA-N
MW328.30 g/mol
LogP0.08
Rot. Bonds6

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

ethyl 2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]acetate (PubChem CID 44561691) has the molecular formula C12H12N2O7S and a molecular weight of 328.30 g/mol. Its IUPAC name is ethyl 2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]acetate.

Molecular Properties

Compound Nameethyl 2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]acetate
PubChem CID44561691
Molecular FormulaC12H12N2O7S
Molecular Weight328.30 g/mol
Exact Mass328.04
IUPAC Nameethyl 2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]acetate
SMILESCCOC(=O)COc1no[n+]([O-])c1S(=O)(=O)c1ccccc1
InChIInChI=1S/C12H12N2O7S/c1-2-19-10(15)8-20-11-12(14(16)21-13-11)22(17,18)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3
InChIKeyASRJZRGZIQFWTE-UHFFFAOYSA-N
XLogP0.08
TPSA122.64 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.30
LogP ≤ 50.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]acetate with MolForge

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Related Compounds

3-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-2,2-dimethylpropanoic acid
CID 86344087
1-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]hexan-3-ol
CID 141496865
4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]butan-1-amine
CID 121001103
2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-N,N-dimethylethanamine
CID 10470819
4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]butyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate
CID 73333397
4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]but-2-ynyl 3-[4-[5-(hydroxyamino)-5-oxopentoxy]phenyl]prop-2-enoate
CID 175440940
1-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethylamino]-3-naphthalen-1-yloxypropan-2-ol
CID 102094136
3-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]propyl 4-(7-butyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl)butanoate
CID 86296454
ethyl 2-phenylsulfonothioyloxyacetate
CID 23464249
ethyl 4-(benzenesulfonyl)benzoate
CID 134951764
ethyl 2-(3-methylquinoxalin-2-yl)oxyacetate
CID 86157030
ethyl 2-[4-(benzenesulfonamido)phenoxy]acetate
CID 23470984

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]acetate?
The IUPAC name of ethyl 2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]acetate (CID 44561691) is ethyl 2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]acetate.
What is the SMILES notation for ethyl 2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]acetate?
The canonical SMILES for ethyl 2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]acetate is CCOC(=O)COc1no[n+]([O-])c1S(=O)(=O)c1ccccc1.
What is the InChIKey of ethyl 2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]acetate?
The InChIKey is ASRJZRGZIQFWTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O7S/c1-2-19-10(15)8-20-11-12(14(16)21-13-11)22(17,18)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3.
What are the key properties of ethyl 2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]acetate?
ethyl 2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]acetate has a molecular weight of 328.30 g/mol, XLogP of 0.08, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]acetate is sourced from PubChem (CID 44561691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).