(1,3-dioxobenzo[de]isoquinolin-2-yl) (2,3,4,5,6-pentafluorophenyl) sulfite

C18H6F5NO5S — CID 22947348

IUPAC(1,3-dioxobenzo[de]isoquinolin-2-yl) (2,3,4,5,6-pentafluorophenyl) sulfite
SMILESO=C1c2cccc3cccc(c23)C(=O)N1OS(=O)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C18H6F5NO5S/c19-11-12(20)14(22)16(15(23)13(11)21)28-30(27)29-24-17(25)8-5-1-3-7-4-2-6-9(10(7)8)18(24)26/h1-6H
InChIKeyJJUHEQCJIYZVQR-UHFFFAOYSA-N
MW443.31 g/mol
LogP3.72
Rot. Bonds4

About (1,3-dioxobenzo[de]isoquinolin-2-yl) (2,3,4,5,6-pentafluorophenyl) sulfite

(1,3-dioxobenzo[de]isoquinolin-2-yl) (2,3,4,5,6-pentafluorophenyl) sulfite (PubChem CID 22947348) has the molecular formula C18H6F5NO5S and a molecular weight of 443.31 g/mol. Its IUPAC name is (1,3-dioxobenzo[de]isoquinolin-2-yl) (2,3,4,5,6-pentafluorophenyl) sulfite.

Molecular Properties

Compound Name(1,3-dioxobenzo[de]isoquinolin-2-yl) (2,3,4,5,6-pentafluorophenyl) sulfite
PubChem CID22947348
Molecular FormulaC18H6F5NO5S
Molecular Weight443.31 g/mol
Exact Mass442.99
IUPAC Name(1,3-dioxobenzo[de]isoquinolin-2-yl) (2,3,4,5,6-pentafluorophenyl) sulfite
SMILESO=C1c2cccc3cccc(c23)C(=O)N1OS(=O)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C18H6F5NO5S/c19-11-12(20)14(22)16(15(23)13(11)21)28-30(27)29-24-17(25)8-5-1-3-7-4-2-6-9(10(7)8)18(24)26/h1-6H
InChIKeyJJUHEQCJIYZVQR-UHFFFAOYSA-N
XLogP3.72
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.31
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1,3-dioxobenzo[de]isoquinolin-2-yl) (2,3,4,5,6-pentafluorophenyl) sulfite?
The IUPAC name of (1,3-dioxobenzo[de]isoquinolin-2-yl) (2,3,4,5,6-pentafluorophenyl) sulfite (CID 22947348) is (1,3-dioxobenzo[de]isoquinolin-2-yl) (2,3,4,5,6-pentafluorophenyl) sulfite.
What is the SMILES notation for (1,3-dioxobenzo[de]isoquinolin-2-yl) (2,3,4,5,6-pentafluorophenyl) sulfite?
The canonical SMILES for (1,3-dioxobenzo[de]isoquinolin-2-yl) (2,3,4,5,6-pentafluorophenyl) sulfite is O=C1c2cccc3cccc(c23)C(=O)N1OS(=O)Oc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of (1,3-dioxobenzo[de]isoquinolin-2-yl) (2,3,4,5,6-pentafluorophenyl) sulfite?
The InChIKey is JJUHEQCJIYZVQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H6F5NO5S/c19-11-12(20)14(22)16(15(23)13(11)21)28-30(27)29-24-17(25)8-5-1-3-7-4-2-6-9(10(7)8)18(24)26/h1-6H.
What are the key properties of (1,3-dioxobenzo[de]isoquinolin-2-yl) (2,3,4,5,6-pentafluorophenyl) sulfite?
(1,3-dioxobenzo[de]isoquinolin-2-yl) (2,3,4,5,6-pentafluorophenyl) sulfite has a molecular weight of 443.31 g/mol, XLogP of 3.72, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dioxobenzo[de]isoquinolin-2-yl) (2,3,4,5,6-pentafluorophenyl) sulfite is sourced from PubChem (CID 22947348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).