[1-hydroxy-7-(2-hydroxyethylsulfanyl)-3-oxo-1H-benzo[de]isoquinolin-2-yl] trifluoromethanesulfonate

C15H12F3NO6S2 — CID 134377882

IUPAC[1-hydroxy-7-(2-hydroxyethylsulfanyl)-3-oxo-1H-benzo[de]isoquinolin-2-yl] trifluoromethanesulfonate
SMILESO=C1c2cccc3c(SCCO)ccc(c23)C(O)N1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C15H12F3NO6S2/c16-15(17,18)27(23,24)25-19-13(21)9-3-1-2-8-11(26-7-6-20)5-4-10(12(8)9)14(19)22/h1-5,14,20,22H,6-7H2
InChIKeyBLFMFOHTRHSQFL-UHFFFAOYSA-N
MW423.39 g/mol
LogP2.15
Rot. Bonds5

About [1-hydroxy-7-(2-hydroxyethylsulfanyl)-3-oxo-1H-benzo[de]isoquinolin-2-yl] trifluoromethanesulfonate

[1-hydroxy-7-(2-hydroxyethylsulfanyl)-3-oxo-1H-benzo[de]isoquinolin-2-yl] trifluoromethanesulfonate (PubChem CID 134377882) has the molecular formula C15H12F3NO6S2 and a molecular weight of 423.39 g/mol. Its IUPAC name is [1-hydroxy-7-(2-hydroxyethylsulfanyl)-3-oxo-1H-benzo[de]isoquinolin-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[1-hydroxy-7-(2-hydroxyethylsulfanyl)-3-oxo-1H-benzo[de]isoquinolin-2-yl] trifluoromethanesulfonate
PubChem CID134377882
Molecular FormulaC15H12F3NO6S2
Molecular Weight423.39 g/mol
Exact Mass423.01
IUPAC Name[1-hydroxy-7-(2-hydroxyethylsulfanyl)-3-oxo-1H-benzo[de]isoquinolin-2-yl] trifluoromethanesulfonate
SMILESO=C1c2cccc3c(SCCO)ccc(c23)C(O)N1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C15H12F3NO6S2/c16-15(17,18)27(23,24)25-19-13(21)9-3-1-2-8-11(26-7-6-20)5-4-10(12(8)9)14(19)22/h1-5,14,20,22H,6-7H2
InChIKeyBLFMFOHTRHSQFL-UHFFFAOYSA-N
XLogP2.15
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.39
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-hydroxy-7-(2-hydroxyethylsulfanyl)-3-oxo-1H-benzo[de]isoquinolin-2-yl] trifluoromethanesulfonate?
The IUPAC name of [1-hydroxy-7-(2-hydroxyethylsulfanyl)-3-oxo-1H-benzo[de]isoquinolin-2-yl] trifluoromethanesulfonate (CID 134377882) is [1-hydroxy-7-(2-hydroxyethylsulfanyl)-3-oxo-1H-benzo[de]isoquinolin-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [1-hydroxy-7-(2-hydroxyethylsulfanyl)-3-oxo-1H-benzo[de]isoquinolin-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [1-hydroxy-7-(2-hydroxyethylsulfanyl)-3-oxo-1H-benzo[de]isoquinolin-2-yl] trifluoromethanesulfonate is O=C1c2cccc3c(SCCO)ccc(c23)C(O)N1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [1-hydroxy-7-(2-hydroxyethylsulfanyl)-3-oxo-1H-benzo[de]isoquinolin-2-yl] trifluoromethanesulfonate?
The InChIKey is BLFMFOHTRHSQFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3NO6S2/c16-15(17,18)27(23,24)25-19-13(21)9-3-1-2-8-11(26-7-6-20)5-4-10(12(8)9)14(19)22/h1-5,14,20,22H,6-7H2.
What are the key properties of [1-hydroxy-7-(2-hydroxyethylsulfanyl)-3-oxo-1H-benzo[de]isoquinolin-2-yl] trifluoromethanesulfonate?
[1-hydroxy-7-(2-hydroxyethylsulfanyl)-3-oxo-1H-benzo[de]isoquinolin-2-yl] trifluoromethanesulfonate has a molecular weight of 423.39 g/mol, XLogP of 2.15, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-hydroxy-7-(2-hydroxyethylsulfanyl)-3-oxo-1H-benzo[de]isoquinolin-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 134377882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).