2-hydroxy-5-(trifluoromethylsulfanyl)-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid

C11H8BF3O4S — CID 174138461

IUPAC2-hydroxy-5-(trifluoromethylsulfanyl)-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid
SMILESO=C(O)c1c(SC(F)(F)F)ccc2c1OB(O)C1CC21
InChIInChI=1S/C11H8BF3O4S/c13-11(14,15)20-7-2-1-4-5-3-6(5)12(18)19-9(4)8(7)10(16)17/h1-2,5-6,18H,3H2,(H,16,17)
InChIKeyLIOUGZSXKWLIII-UHFFFAOYSA-N
MW304.05 g/mol
LogP2.73
Rot. Bonds2

About 2-hydroxy-5-(trifluoromethylsulfanyl)-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid

2-hydroxy-5-(trifluoromethylsulfanyl)-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid (PubChem CID 174138461) has the molecular formula C11H8BF3O4S and a molecular weight of 304.05 g/mol. Its IUPAC name is 2-hydroxy-5-(trifluoromethylsulfanyl)-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid.

Molecular Properties

Compound Name2-hydroxy-5-(trifluoromethylsulfanyl)-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid
PubChem CID174138461
Molecular FormulaC11H8BF3O4S
Molecular Weight304.05 g/mol
Exact Mass304.02
IUPAC Name2-hydroxy-5-(trifluoromethylsulfanyl)-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid
SMILESO=C(O)c1c(SC(F)(F)F)ccc2c1OB(O)C1CC21
InChIInChI=1S/C11H8BF3O4S/c13-11(14,15)20-7-2-1-4-5-3-6(5)12(18)19-9(4)8(7)10(16)17/h1-2,5-6,18H,3H2,(H,16,17)
InChIKeyLIOUGZSXKWLIII-UHFFFAOYSA-N
XLogP2.73
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.05
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 2-hydroxy-5-(trifluoromethylsulfanyl)-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid?
The IUPAC name of 2-hydroxy-5-(trifluoromethylsulfanyl)-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid (CID 174138461) is 2-hydroxy-5-(trifluoromethylsulfanyl)-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid.
What is the SMILES notation for 2-hydroxy-5-(trifluoromethylsulfanyl)-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid?
The canonical SMILES for 2-hydroxy-5-(trifluoromethylsulfanyl)-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid is O=C(O)c1c(SC(F)(F)F)ccc2c1OB(O)C1CC21.
What is the InChIKey of 2-hydroxy-5-(trifluoromethylsulfanyl)-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid?
The InChIKey is LIOUGZSXKWLIII-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BF3O4S/c13-11(14,15)20-7-2-1-4-5-3-6(5)12(18)19-9(4)8(7)10(16)17/h1-2,5-6,18H,3H2,(H,16,17).
What are the key properties of 2-hydroxy-5-(trifluoromethylsulfanyl)-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid?
2-hydroxy-5-(trifluoromethylsulfanyl)-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid has a molecular weight of 304.05 g/mol, XLogP of 2.73, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-5-(trifluoromethylsulfanyl)-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid is sourced from PubChem (CID 174138461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).