4-(benzenesulfonyl)-2-oxido-1,2,5-oxadiazol-2-ium-3-carbonitrile

C9H5N3O4S — CID 15290116

IUPAC4-(benzenesulfonyl)-2-oxido-1,2,5-oxadiazol-2-ium-3-carbonitrile
SMILESN#Cc1c(S(=O)(=O)c2ccccc2)no[n+]1[O-]
InChIInChI=1S/C9H5N3O4S/c10-6-8-9(11-16-12(8)13)17(14,15)7-4-2-1-3-5-7/h1-5H
InChIKeySFPIYSHETFEEQG-UHFFFAOYSA-N
MW251.22 g/mol
LogP0.01
Rot. Bonds2

About 4-(benzenesulfonyl)-2-oxido-1,2,5-oxadiazol-2-ium-3-carbonitrile

4-(benzenesulfonyl)-2-oxido-1,2,5-oxadiazol-2-ium-3-carbonitrile (PubChem CID 15290116) has the molecular formula C9H5N3O4S and a molecular weight of 251.22 g/mol. Its IUPAC name is 4-(benzenesulfonyl)-2-oxido-1,2,5-oxadiazol-2-ium-3-carbonitrile.

Molecular Properties

Compound Name4-(benzenesulfonyl)-2-oxido-1,2,5-oxadiazol-2-ium-3-carbonitrile
PubChem CID15290116
Molecular FormulaC9H5N3O4S
Molecular Weight251.22 g/mol
Exact Mass251.00
IUPAC Name4-(benzenesulfonyl)-2-oxido-1,2,5-oxadiazol-2-ium-3-carbonitrile
SMILESN#Cc1c(S(=O)(=O)c2ccccc2)no[n+]1[O-]
InChIInChI=1S/C9H5N3O4S/c10-6-8-9(11-16-12(8)13)17(14,15)7-4-2-1-3-5-7/h1-5H
InChIKeySFPIYSHETFEEQG-UHFFFAOYSA-N
XLogP0.01
TPSA110.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.22
LogP ≤ 50.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(benzenesulfonyl)-2-oxido-3-phenyl-1,2,5-oxadiazol-2-ium
CID 12613559
4-[4-(benzenesulfonyl)-2-oxido-1,2,5-oxadiazol-2-ium-3-yl]benzenesulfonamide
CID 118705782
2-oxido-4-[4-(phenoxymethyl)phenyl]-1,2,5-oxadiazol-2-ium-3-carbonitrile
CID 86581191
4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]butan-1-amine
CID 121001103
2,3-bis(benzenesulfonyl)quinoxaline
CID 6612515
4-(benzenesulfonyl)-2-oxido-1,2,5-oxadiazol-2-ium-3-carboxamide;4-[(4-carbamoyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methoxy]-2-hydroxybenzoic acid;(4-carbamoyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methyl acetate;(4-carbamoyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methyl benzoate;(4-carbamoyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methyl 4-fluorobenzoate;(4-carbamoyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methyl 2-hydroxybenzoate;(4-carbamoyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methyl 3-hydroxybenzoate;(4-carbamoyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methyl 4-hydroxybenzoate;(4-cyano-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methyl acetate
CID 158806251
benzenesulfonylbenzene;formonitrile
CID 174749173
3-(benzenesulfonyl)-4-hexoxy-2-oxido-1,2,5-oxadiazol-2-ium
CID 46899560
2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-N,N-dimethylethanamine
CID 10470819
N'-amino-4-cyano-5-oxido-1,2,5-oxadiazol-5-ium-3-carboximidamide
CID 135519033
3-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-2,2-dimethylpropanoic acid
CID 86344087
ethyl 2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]acetate
CID 44561691

Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonyl)-2-oxido-1,2,5-oxadiazol-2-ium-3-carbonitrile?
The IUPAC name of 4-(benzenesulfonyl)-2-oxido-1,2,5-oxadiazol-2-ium-3-carbonitrile (CID 15290116) is 4-(benzenesulfonyl)-2-oxido-1,2,5-oxadiazol-2-ium-3-carbonitrile.
What is the SMILES notation for 4-(benzenesulfonyl)-2-oxido-1,2,5-oxadiazol-2-ium-3-carbonitrile?
The canonical SMILES for 4-(benzenesulfonyl)-2-oxido-1,2,5-oxadiazol-2-ium-3-carbonitrile is N#Cc1c(S(=O)(=O)c2ccccc2)no[n+]1[O-].
What is the InChIKey of 4-(benzenesulfonyl)-2-oxido-1,2,5-oxadiazol-2-ium-3-carbonitrile?
The InChIKey is SFPIYSHETFEEQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5N3O4S/c10-6-8-9(11-16-12(8)13)17(14,15)7-4-2-1-3-5-7/h1-5H.
What are the key properties of 4-(benzenesulfonyl)-2-oxido-1,2,5-oxadiazol-2-ium-3-carbonitrile?
4-(benzenesulfonyl)-2-oxido-1,2,5-oxadiazol-2-ium-3-carbonitrile has a molecular weight of 251.22 g/mol, XLogP of 0.01, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonyl)-2-oxido-1,2,5-oxadiazol-2-ium-3-carbonitrile is sourced from PubChem (CID 15290116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).