(1,3-dioxo-5-propan-2-yloxybenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate

C16H12F3NO6S — CID 118968479

IUPAC(1,3-dioxo-5-propan-2-yloxybenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate
SMILESCC(C)Oc1cc2c3c(cccc3c1)C(=O)N(OS(=O)(=O)C(F)(F)F)C2=O
InChIInChI=1S/C16H12F3NO6S/c1-8(2)25-10-6-9-4-3-5-11-13(9)12(7-10)15(22)20(14(11)21)26-27(23,24)16(17,18)19/h3-8H,1-2H3
InChIKeyAPLMYYRCPYZLOM-UHFFFAOYSA-N
MW403.33 g/mol
LogP3.00
Rot. Bonds4

About (1,3-dioxo-5-propan-2-yloxybenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate

(1,3-dioxo-5-propan-2-yloxybenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate (PubChem CID 118968479) has the molecular formula C16H12F3NO6S and a molecular weight of 403.33 g/mol. Its IUPAC name is (1,3-dioxo-5-propan-2-yloxybenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(1,3-dioxo-5-propan-2-yloxybenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate
PubChem CID118968479
Molecular FormulaC16H12F3NO6S
Molecular Weight403.33 g/mol
Exact Mass403.03
IUPAC Name(1,3-dioxo-5-propan-2-yloxybenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate
SMILESCC(C)Oc1cc2c3c(cccc3c1)C(=O)N(OS(=O)(=O)C(F)(F)F)C2=O
InChIInChI=1S/C16H12F3NO6S/c1-8(2)25-10-6-9-4-3-5-11-13(9)12(7-10)15(22)20(14(11)21)26-27(23,24)16(17,18)19/h3-8H,1-2H3
InChIKeyAPLMYYRCPYZLOM-UHFFFAOYSA-N
XLogP3.00
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.33
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1,3-dioxo-5-propan-2-yloxybenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate?
The IUPAC name of (1,3-dioxo-5-propan-2-yloxybenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate (CID 118968479) is (1,3-dioxo-5-propan-2-yloxybenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate.
What is the SMILES notation for (1,3-dioxo-5-propan-2-yloxybenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate?
The canonical SMILES for (1,3-dioxo-5-propan-2-yloxybenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate is CC(C)Oc1cc2c3c(cccc3c1)C(=O)N(OS(=O)(=O)C(F)(F)F)C2=O.
What is the InChIKey of (1,3-dioxo-5-propan-2-yloxybenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate?
The InChIKey is APLMYYRCPYZLOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3NO6S/c1-8(2)25-10-6-9-4-3-5-11-13(9)12(7-10)15(22)20(14(11)21)26-27(23,24)16(17,18)19/h3-8H,1-2H3.
What are the key properties of (1,3-dioxo-5-propan-2-yloxybenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate?
(1,3-dioxo-5-propan-2-yloxybenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate has a molecular weight of 403.33 g/mol, XLogP of 3.00, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dioxo-5-propan-2-yloxybenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate is sourced from PubChem (CID 118968479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).