N-(3-oxo-1H-2-benzofuran-1-yl)-1-(trifluoromethylsulfonyl)formonitrilium

C10H5F3NO4S+ — CID 134861391

IUPACN-(3-oxo-1H-2-benzofuran-1-yl)-1-(trifluoromethylsulfonyl)formonitrilium
SMILESO=C1OC([N+]#CS(=O)(=O)C(F)(F)F)c2ccccc21
InChIInChI=1S/C10H5F3NO4S/c11-10(12,13)19(16,17)5-14-8-6-3-1-2-4-7(6)9(15)18-8/h1-4,8H/q+1
InChIKeyUWKPOWINFHMHKC-UHFFFAOYSA-N
MW292.21 g/mol
LogP2.08
Rot. Bonds

About N-(3-oxo-1H-2-benzofuran-1-yl)-1-(trifluoromethylsulfonyl)formonitrilium

N-(3-oxo-1H-2-benzofuran-1-yl)-1-(trifluoromethylsulfonyl)formonitrilium (PubChem CID 134861391) has the molecular formula C10H5F3NO4S+ and a molecular weight of 292.21 g/mol. Its IUPAC name is N-(3-oxo-1H-2-benzofuran-1-yl)-1-(trifluoromethylsulfonyl)formonitrilium.

Molecular Properties

Compound NameN-(3-oxo-1H-2-benzofuran-1-yl)-1-(trifluoromethylsulfonyl)formonitrilium
PubChem CID134861391
Molecular FormulaC10H5F3NO4S+
Molecular Weight292.21 g/mol
Exact Mass291.99
IUPAC NameN-(3-oxo-1H-2-benzofuran-1-yl)-1-(trifluoromethylsulfonyl)formonitrilium
SMILESO=C1OC([N+]#CS(=O)(=O)C(F)(F)F)c2ccccc21
InChIInChI=1S/C10H5F3NO4S/c11-10(12,13)19(16,17)5-14-8-6-3-1-2-4-7(6)9(15)18-8/h1-4,8H/q+1
InChIKeyUWKPOWINFHMHKC-UHFFFAOYSA-N
XLogP2.08
TPSA64.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.21
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'sulfonyl_cyanide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-oxo-1H-2-benzofuran-1-yl)-1-(trifluoromethylsulfonyl)formonitrilium?
The IUPAC name of N-(3-oxo-1H-2-benzofuran-1-yl)-1-(trifluoromethylsulfonyl)formonitrilium (CID 134861391) is N-(3-oxo-1H-2-benzofuran-1-yl)-1-(trifluoromethylsulfonyl)formonitrilium.
What is the SMILES notation for N-(3-oxo-1H-2-benzofuran-1-yl)-1-(trifluoromethylsulfonyl)formonitrilium?
The canonical SMILES for N-(3-oxo-1H-2-benzofuran-1-yl)-1-(trifluoromethylsulfonyl)formonitrilium is O=C1OC([N+]#CS(=O)(=O)C(F)(F)F)c2ccccc21.
What is the InChIKey of N-(3-oxo-1H-2-benzofuran-1-yl)-1-(trifluoromethylsulfonyl)formonitrilium?
The InChIKey is UWKPOWINFHMHKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5F3NO4S/c11-10(12,13)19(16,17)5-14-8-6-3-1-2-4-7(6)9(15)18-8/h1-4,8H/q+1.
What are the key properties of N-(3-oxo-1H-2-benzofuran-1-yl)-1-(trifluoromethylsulfonyl)formonitrilium?
N-(3-oxo-1H-2-benzofuran-1-yl)-1-(trifluoromethylsulfonyl)formonitrilium has a molecular weight of 292.21 g/mol, XLogP of 2.08, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-oxo-1H-2-benzofuran-1-yl)-1-(trifluoromethylsulfonyl)formonitrilium is sourced from PubChem (CID 134861391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).