1-oxido-6-(trifluoromethylsulfonyl)benzimidazole-2-carboxylic acid

C9H4F3N2O5S- — CID 54699353

IUPAC1-oxido-6-(trifluoromethylsulfonyl)benzimidazole-2-carboxylic acid
SMILESO=C(O)c1nc2ccc(S(=O)(=O)C(F)(F)F)cc2n1[O-]
InChIInChI=1S/C9H4F3N2O5S/c10-9(11,12)20(18,19)4-1-2-5-6(3-4)14(17)7(13-5)8(15)16/h1-3H,(H,15,16)/q-1
InChIKeyFBHMPXATHPBMRJ-UHFFFAOYSA-N
MW309.20 g/mol
LogP1.37
Rot. Bonds2

About 1-oxido-6-(trifluoromethylsulfonyl)benzimidazole-2-carboxylic acid

1-oxido-6-(trifluoromethylsulfonyl)benzimidazole-2-carboxylic acid (PubChem CID 54699353) has the molecular formula C9H4F3N2O5S- and a molecular weight of 309.20 g/mol. Its IUPAC name is 1-oxido-6-(trifluoromethylsulfonyl)benzimidazole-2-carboxylic acid.

Molecular Properties

Compound Name1-oxido-6-(trifluoromethylsulfonyl)benzimidazole-2-carboxylic acid
PubChem CID54699353
Molecular FormulaC9H4F3N2O5S-
Molecular Weight309.20 g/mol
Exact Mass308.98
IUPAC Name1-oxido-6-(trifluoromethylsulfonyl)benzimidazole-2-carboxylic acid
SMILESO=C(O)c1nc2ccc(S(=O)(=O)C(F)(F)F)cc2n1[O-]
InChIInChI=1S/C9H4F3N2O5S/c10-9(11,12)20(18,19)4-1-2-5-6(3-4)14(17)7(13-5)8(15)16/h1-3H,(H,15,16)/q-1
InChIKeyFBHMPXATHPBMRJ-UHFFFAOYSA-N
XLogP1.37
TPSA112.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.20
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 1-oxido-6-(trifluoromethylsulfonyl)benzimidazole-2-carboxylic acid?
The IUPAC name of 1-oxido-6-(trifluoromethylsulfonyl)benzimidazole-2-carboxylic acid (CID 54699353) is 1-oxido-6-(trifluoromethylsulfonyl)benzimidazole-2-carboxylic acid.
What is the SMILES notation for 1-oxido-6-(trifluoromethylsulfonyl)benzimidazole-2-carboxylic acid?
The canonical SMILES for 1-oxido-6-(trifluoromethylsulfonyl)benzimidazole-2-carboxylic acid is O=C(O)c1nc2ccc(S(=O)(=O)C(F)(F)F)cc2n1[O-].
What is the InChIKey of 1-oxido-6-(trifluoromethylsulfonyl)benzimidazole-2-carboxylic acid?
The InChIKey is FBHMPXATHPBMRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4F3N2O5S/c10-9(11,12)20(18,19)4-1-2-5-6(3-4)14(17)7(13-5)8(15)16/h1-3H,(H,15,16)/q-1.
What are the key properties of 1-oxido-6-(trifluoromethylsulfonyl)benzimidazole-2-carboxylic acid?
1-oxido-6-(trifluoromethylsulfonyl)benzimidazole-2-carboxylic acid has a molecular weight of 309.20 g/mol, XLogP of 1.37, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxido-6-(trifluoromethylsulfonyl)benzimidazole-2-carboxylic acid is sourced from PubChem (CID 54699353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).