1-hydroxy-4-(trifluoromethylsulfonyl)-3H-2,1-benzoxaborole-6-carboxylic acid

C9H6BF3O6S — CID 142587715

IUPAC1-hydroxy-4-(trifluoromethylsulfonyl)-3H-2,1-benzoxaborole-6-carboxylic acid
SMILESO=C(O)c1cc2c(c(S(=O)(=O)C(F)(F)F)c1)COB2O
InChIInChI=1S/C9H6BF3O6S/c11-9(12,13)20(17,18)7-2-4(8(14)15)1-6-5(7)3-19-10(6)16/h1-2,16H,3H2,(H,14,15)
InChIKeyBCCZWLCGAUEWDA-UHFFFAOYSA-N
MW310.01 g/mol
LogP-0.10
Rot. Bonds2

About 1-hydroxy-4-(trifluoromethylsulfonyl)-3H-2,1-benzoxaborole-6-carboxylic acid

1-hydroxy-4-(trifluoromethylsulfonyl)-3H-2,1-benzoxaborole-6-carboxylic acid (PubChem CID 142587715) has the molecular formula C9H6BF3O6S and a molecular weight of 310.01 g/mol. Its IUPAC name is 1-hydroxy-4-(trifluoromethylsulfonyl)-3H-2,1-benzoxaborole-6-carboxylic acid.

Molecular Properties

Compound Name1-hydroxy-4-(trifluoromethylsulfonyl)-3H-2,1-benzoxaborole-6-carboxylic acid
PubChem CID142587715
Molecular FormulaC9H6BF3O6S
Molecular Weight310.01 g/mol
Exact Mass309.99
IUPAC Name1-hydroxy-4-(trifluoromethylsulfonyl)-3H-2,1-benzoxaborole-6-carboxylic acid
SMILESO=C(O)c1cc2c(c(S(=O)(=O)C(F)(F)F)c1)COB2O
InChIInChI=1S/C9H6BF3O6S/c11-9(12,13)20(17,18)7-2-4(8(14)15)1-6-5(7)3-19-10(6)16/h1-2,16H,3H2,(H,14,15)
InChIKeyBCCZWLCGAUEWDA-UHFFFAOYSA-N
XLogP-0.10
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.01
LogP ≤ 5-0.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-4-(trifluoromethylsulfonyl)-3H-2,1-benzoxaborole-6-carboxylic acid?
The IUPAC name of 1-hydroxy-4-(trifluoromethylsulfonyl)-3H-2,1-benzoxaborole-6-carboxylic acid (CID 142587715) is 1-hydroxy-4-(trifluoromethylsulfonyl)-3H-2,1-benzoxaborole-6-carboxylic acid.
What is the SMILES notation for 1-hydroxy-4-(trifluoromethylsulfonyl)-3H-2,1-benzoxaborole-6-carboxylic acid?
The canonical SMILES for 1-hydroxy-4-(trifluoromethylsulfonyl)-3H-2,1-benzoxaborole-6-carboxylic acid is O=C(O)c1cc2c(c(S(=O)(=O)C(F)(F)F)c1)COB2O.
What is the InChIKey of 1-hydroxy-4-(trifluoromethylsulfonyl)-3H-2,1-benzoxaborole-6-carboxylic acid?
The InChIKey is BCCZWLCGAUEWDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BF3O6S/c11-9(12,13)20(17,18)7-2-4(8(14)15)1-6-5(7)3-19-10(6)16/h1-2,16H,3H2,(H,14,15).
What are the key properties of 1-hydroxy-4-(trifluoromethylsulfonyl)-3H-2,1-benzoxaborole-6-carboxylic acid?
1-hydroxy-4-(trifluoromethylsulfonyl)-3H-2,1-benzoxaborole-6-carboxylic acid has a molecular weight of 310.01 g/mol, XLogP of -0.10, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-4-(trifluoromethylsulfonyl)-3H-2,1-benzoxaborole-6-carboxylic acid is sourced from PubChem (CID 142587715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).