(5-cyclopropyloxy-1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate

C16H10F3NO6S — CID 118968454

IUPAC(5-cyclopropyloxy-1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate
SMILESO=C1c2cccc3cc(OC4CC4)cc(c23)C(=O)N1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C16H10F3NO6S/c17-16(18,19)27(23,24)26-20-14(21)11-3-1-2-8-6-10(25-9-4-5-9)7-12(13(8)11)15(20)22/h1-3,6-7,9H,4-5H2
InChIKeyXHFSPTAFVSUZKB-UHFFFAOYSA-N
MW401.32 g/mol
LogP2.76
Rot. Bonds4

About (5-cyclopropyloxy-1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate

(5-cyclopropyloxy-1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate (PubChem CID 118968454) has the molecular formula C16H10F3NO6S and a molecular weight of 401.32 g/mol. Its IUPAC name is (5-cyclopropyloxy-1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(5-cyclopropyloxy-1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate
PubChem CID118968454
Molecular FormulaC16H10F3NO6S
Molecular Weight401.32 g/mol
Exact Mass401.02
IUPAC Name(5-cyclopropyloxy-1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate
SMILESO=C1c2cccc3cc(OC4CC4)cc(c23)C(=O)N1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C16H10F3NO6S/c17-16(18,19)27(23,24)26-20-14(21)11-3-1-2-8-6-10(25-9-4-5-9)7-12(13(8)11)15(20)22/h1-3,6-7,9H,4-5H2
InChIKeyXHFSPTAFVSUZKB-UHFFFAOYSA-N
XLogP2.76
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.32
LogP ≤ 52.76
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 (5-cyclopropyloxy-1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate?
The IUPAC name of (5-cyclopropyloxy-1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate (CID 118968454) is (5-cyclopropyloxy-1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate.
What is the SMILES notation for (5-cyclopropyloxy-1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate?
The canonical SMILES for (5-cyclopropyloxy-1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate is O=C1c2cccc3cc(OC4CC4)cc(c23)C(=O)N1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of (5-cyclopropyloxy-1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate?
The InChIKey is XHFSPTAFVSUZKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F3NO6S/c17-16(18,19)27(23,24)26-20-14(21)11-3-1-2-8-6-10(25-9-4-5-9)7-12(13(8)11)15(20)22/h1-3,6-7,9H,4-5H2.
What are the key properties of (5-cyclopropyloxy-1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate?
(5-cyclopropyloxy-1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate has a molecular weight of 401.32 g/mol, XLogP of 2.76, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-cyclopropyloxy-1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate is sourced from PubChem (CID 118968454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).