(1-hydroxy-1,4,7-trimethyl-3-oxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate

C16H14F3NO5S — CID 146249134

IUPAC(1-hydroxy-1,4,7-trimethyl-3-oxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate
SMILESCc1ccc2c(C)ccc3c2c1C(=O)N(OS(=O)(=O)C(F)(F)F)C3(C)O
InChIInChI=1S/C16H14F3NO5S/c1-8-5-7-11-13-10(8)6-4-9(2)12(13)14(21)20(15(11,3)22)25-26(23,24)16(17,18)19/h4-7,22H,1-3H3
InChIKeyUTUIXZBFSDRFKG-UHFFFAOYSA-N
MW389.35 g/mol
LogP2.86
Rot. Bonds2

About (1-hydroxy-1,4,7-trimethyl-3-oxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate

(1-hydroxy-1,4,7-trimethyl-3-oxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate (PubChem CID 146249134) has the molecular formula C16H14F3NO5S and a molecular weight of 389.35 g/mol. Its IUPAC name is (1-hydroxy-1,4,7-trimethyl-3-oxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(1-hydroxy-1,4,7-trimethyl-3-oxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate
PubChem CID146249134
Molecular FormulaC16H14F3NO5S
Molecular Weight389.35 g/mol
Exact Mass389.05
IUPAC Name(1-hydroxy-1,4,7-trimethyl-3-oxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate
SMILESCc1ccc2c(C)ccc3c2c1C(=O)N(OS(=O)(=O)C(F)(F)F)C3(C)O
InChIInChI=1S/C16H14F3NO5S/c1-8-5-7-11-13-10(8)6-4-9(2)12(13)14(21)20(15(11,3)22)25-26(23,24)16(17,18)19/h4-7,22H,1-3H3
InChIKeyUTUIXZBFSDRFKG-UHFFFAOYSA-N
XLogP2.86
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.35
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-1,4,7-trimethyl-3-oxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate?
The IUPAC name of (1-hydroxy-1,4,7-trimethyl-3-oxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate (CID 146249134) is (1-hydroxy-1,4,7-trimethyl-3-oxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate.
What is the SMILES notation for (1-hydroxy-1,4,7-trimethyl-3-oxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate?
The canonical SMILES for (1-hydroxy-1,4,7-trimethyl-3-oxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate is Cc1ccc2c(C)ccc3c2c1C(=O)N(OS(=O)(=O)C(F)(F)F)C3(C)O.
What is the InChIKey of (1-hydroxy-1,4,7-trimethyl-3-oxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate?
The InChIKey is UTUIXZBFSDRFKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3NO5S/c1-8-5-7-11-13-10(8)6-4-9(2)12(13)14(21)20(15(11,3)22)25-26(23,24)16(17,18)19/h4-7,22H,1-3H3.
What are the key properties of (1-hydroxy-1,4,7-trimethyl-3-oxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate?
(1-hydroxy-1,4,7-trimethyl-3-oxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate has a molecular weight of 389.35 g/mol, XLogP of 2.86, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-hydroxy-1,4,7-trimethyl-3-oxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate is sourced from PubChem (CID 146249134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).