(1-hydroxy-3-oxo-1H-benzo[de]isoquinolin-2-yl) (2,3,4,5,6-pentafluorophenyl) sulfite

C18H8F5NO5S — CID 20693856

IUPAC(1-hydroxy-3-oxo-1H-benzo[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/C18H8F5NO5S/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/h1-6,17,25H
InChIKeyCSLQYYGRVWZNJL-UHFFFAOYSA-N
MW445.32 g/mol
LogP3.57
Rot. Bonds4

About (1-hydroxy-3-oxo-1H-benzo[de]isoquinolin-2-yl) (2,3,4,5,6-pentafluorophenyl) sulfite

(1-hydroxy-3-oxo-1H-benzo[de]isoquinolin-2-yl) (2,3,4,5,6-pentafluorophenyl) sulfite (PubChem CID 20693856) has the molecular formula C18H8F5NO5S and a molecular weight of 445.32 g/mol. Its IUPAC name is (1-hydroxy-3-oxo-1H-benzo[de]isoquinolin-2-yl) (2,3,4,5,6-pentafluorophenyl) sulfite.

Molecular Properties

Compound Name(1-hydroxy-3-oxo-1H-benzo[de]isoquinolin-2-yl) (2,3,4,5,6-pentafluorophenyl) sulfite
PubChem CID20693856
Molecular FormulaC18H8F5NO5S
Molecular Weight445.32 g/mol
Exact Mass445.00
IUPAC Name(1-hydroxy-3-oxo-1H-benzo[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/C18H8F5NO5S/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/h1-6,17,25H
InChIKeyCSLQYYGRVWZNJL-UHFFFAOYSA-N
XLogP3.57
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.32
LogP ≤ 53.57
H-Bond Donors ≤ 51
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'}

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Related Compounds

2-[2-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-3-hydroxy-3H-benzo[de]isoquinolin-1-one
CID 21455006
2-[2-[4-[2-(4-fluorophenyl)ethyl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]-3-hydroxy-3H-benzo[de]isoquinolin-1-one
CID 21455009
3-hydroxy-2-[2-[4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]-3H-benzo[de]isoquinolin-1-one
CID 21455010
(1,3-Dioxobenzo[de]isoquinolin-2-yl) (2,3,4,5,6-pentafluorophenyl) sulfite
CID 22947348
2-(2,3,4,5,6-Pentafluorophenyl)peroxysulfanyloxybenzo[de]isoquinoline-1,3-dione
CID 60108523
(1-hydroxy-3-oxo-1H-benzo[de]isoquinolin-2-yl) trifluoromethanesulfonate
CID 91178784
[1-hydroxy-3-oxo-6-(2-phenylethynyl)-1H-benzo[de]isoquinolin-2-yl] trifluoromethanesulfonate
CID 126641500
(5-butyl-1-hydroxy-3-oxo-1H-benzo[de]isoquinolin-2-yl) 3,5-bis(trifluoromethyl)benzenesulfonate
CID 134188464
[1-hydroxy-8-(2-methylpropyl)-3-oxo-1H-benzo[de]isoquinolin-2-yl] trifluoromethanesulfonate
CID 134188543
[9-(2-ethylhexyl)-1-hydroxy-3-oxo-1H-benzo[de]isoquinolin-2-yl] trifluoromethanesulfonate
CID 134188642
(7-butan-2-yl-1-hydroxy-3-oxo-1H-benzo[de]isoquinolin-2-yl) trifluoromethanesulfonate
CID 144635683
(1-hydroxy-8-oct-1-ynyl-3-oxo-1H-benzo[de]isoquinolin-2-yl) trifluoromethanesulfonate
CID 145156631

Frequently Asked Questions

What is the IUPAC name of (1-hydroxy-3-oxo-1H-benzo[de]isoquinolin-2-yl) (2,3,4,5,6-pentafluorophenyl) sulfite?
The IUPAC name of (1-hydroxy-3-oxo-1H-benzo[de]isoquinolin-2-yl) (2,3,4,5,6-pentafluorophenyl) sulfite (CID 20693856) is (1-hydroxy-3-oxo-1H-benzo[de]isoquinolin-2-yl) (2,3,4,5,6-pentafluorophenyl) sulfite.
What is the SMILES notation for (1-hydroxy-3-oxo-1H-benzo[de]isoquinolin-2-yl) (2,3,4,5,6-pentafluorophenyl) sulfite?
The canonical SMILES for (1-hydroxy-3-oxo-1H-benzo[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-hydroxy-3-oxo-1H-benzo[de]isoquinolin-2-yl) (2,3,4,5,6-pentafluorophenyl) sulfite?
The InChIKey is CSLQYYGRVWZNJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H8F5NO5S/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/h1-6,17,25H.
What are the key properties of (1-hydroxy-3-oxo-1H-benzo[de]isoquinolin-2-yl) (2,3,4,5,6-pentafluorophenyl) sulfite?
(1-hydroxy-3-oxo-1H-benzo[de]isoquinolin-2-yl) (2,3,4,5,6-pentafluorophenyl) sulfite has a molecular weight of 445.32 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-hydroxy-3-oxo-1H-benzo[de]isoquinolin-2-yl) (2,3,4,5,6-pentafluorophenyl) sulfite is sourced from PubChem (CID 20693856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).