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

C9H5F3N2O5S — CID 3575681

IUPAC1-hydroxy-6-(trifluoromethylsulfonyl)benzimidazole-2-carboxylic acid
SMILESO=C(O)c1nc2ccc(S(=O)(=O)C(F)(F)F)cc2n1O
InChIInChI=1S/C9H5F3N2O5S/c10-9(11,12)20(18,19)4-1-2-5-6(3-4)14(17)7(13-5)8(15)16/h1-3,17H,(H,15,16)
InChIKeyRQGBIEASUMUNOX-UHFFFAOYSA-N
MW310.21 g/mol
LogP1.27
Rot. Bonds2

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

1-hydroxy-6-(trifluoromethylsulfonyl)benzimidazole-2-carboxylic acid (PubChem CID 3575681) has the molecular formula C9H5F3N2O5S and a molecular weight of 310.21 g/mol. Its IUPAC name is 1-hydroxy-6-(trifluoromethylsulfonyl)benzimidazole-2-carboxylic acid.

Molecular Properties

Compound Name1-hydroxy-6-(trifluoromethylsulfonyl)benzimidazole-2-carboxylic acid
PubChem CID3575681
Molecular FormulaC9H5F3N2O5S
Molecular Weight310.21 g/mol
Exact Mass309.99
IUPAC Name1-hydroxy-6-(trifluoromethylsulfonyl)benzimidazole-2-carboxylic acid
SMILESO=C(O)c1nc2ccc(S(=O)(=O)C(F)(F)F)cc2n1O
InChIInChI=1S/C9H5F3N2O5S/c10-9(11,12)20(18,19)4-1-2-5-6(3-4)14(17)7(13-5)8(15)16/h1-3,17H,(H,15,16)
InChIKeyRQGBIEASUMUNOX-UHFFFAOYSA-N
XLogP1.27
TPSA109.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.21
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-6-(trifluoromethylsulfonyl)benzimidazole-2-carboxylic acid?
The IUPAC name of 1-hydroxy-6-(trifluoromethylsulfonyl)benzimidazole-2-carboxylic acid (CID 3575681) is 1-hydroxy-6-(trifluoromethylsulfonyl)benzimidazole-2-carboxylic acid.
What is the SMILES notation for 1-hydroxy-6-(trifluoromethylsulfonyl)benzimidazole-2-carboxylic acid?
The canonical SMILES for 1-hydroxy-6-(trifluoromethylsulfonyl)benzimidazole-2-carboxylic acid is O=C(O)c1nc2ccc(S(=O)(=O)C(F)(F)F)cc2n1O.
What is the InChIKey of 1-hydroxy-6-(trifluoromethylsulfonyl)benzimidazole-2-carboxylic acid?
The InChIKey is RQGBIEASUMUNOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F3N2O5S/c10-9(11,12)20(18,19)4-1-2-5-6(3-4)14(17)7(13-5)8(15)16/h1-3,17H,(H,15,16).
What are the key properties of 1-hydroxy-6-(trifluoromethylsulfonyl)benzimidazole-2-carboxylic acid?
1-hydroxy-6-(trifluoromethylsulfonyl)benzimidazole-2-carboxylic acid has a molecular weight of 310.21 g/mol, XLogP of 1.27, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-6-(trifluoromethylsulfonyl)benzimidazole-2-carboxylic acid is sourced from PubChem (CID 3575681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).