2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl 2,4,5-trichlorobenzenesulfonate

C20H11Cl3N2O7S — CID 100820139

IUPAC2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl 2,4,5-trichlorobenzenesulfonate
SMILESO=C1c2cccc3cc([N+](=O)[O-])cc(c23)C(=O)N1CCOS(=O)(=O)c1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C20H11Cl3N2O7S/c21-14-8-16(23)17(9-15(14)22)33(30,31)32-5-4-24-19(26)12-3-1-2-10-6-11(25(28)29)7-13(18(10)12)20(24)27/h1-3,6-9H,4-5H2
InChIKeyRXBBYFUTJLFSBJ-UHFFFAOYSA-N
MW529.74 g/mol
LogP4.71
Rot. Bonds6

About 2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl 2,4,5-trichlorobenzenesulfonate

2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl 2,4,5-trichlorobenzenesulfonate (PubChem CID 100820139) has the molecular formula C20H11Cl3N2O7S and a molecular weight of 529.74 g/mol. Its IUPAC name is 2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl 2,4,5-trichlorobenzenesulfonate.

Molecular Properties

Compound Name2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl 2,4,5-trichlorobenzenesulfonate
PubChem CID100820139
Molecular FormulaC20H11Cl3N2O7S
Molecular Weight529.74 g/mol
Exact Mass527.94
IUPAC Name2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl 2,4,5-trichlorobenzenesulfonate
SMILESO=C1c2cccc3cc([N+](=O)[O-])cc(c23)C(=O)N1CCOS(=O)(=O)c1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C20H11Cl3N2O7S/c21-14-8-16(23)17(9-15(14)22)33(30,31)32-5-4-24-19(26)12-3-1-2-10-6-11(25(28)29)7-13(18(10)12)20(24)27/h1-3,6-9H,4-5H2
InChIKeyRXBBYFUTJLFSBJ-UHFFFAOYSA-N
XLogP4.71
TPSA123.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.74
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl 2,4,5-trichlorobenzenesulfonate?
The IUPAC name of 2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl 2,4,5-trichlorobenzenesulfonate (CID 100820139) is 2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl 2,4,5-trichlorobenzenesulfonate.
What is the SMILES notation for 2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl 2,4,5-trichlorobenzenesulfonate?
The canonical SMILES for 2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl 2,4,5-trichlorobenzenesulfonate is O=C1c2cccc3cc([N+](=O)[O-])cc(c23)C(=O)N1CCOS(=O)(=O)c1cc(Cl)c(Cl)cc1Cl.
What is the InChIKey of 2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl 2,4,5-trichlorobenzenesulfonate?
The InChIKey is RXBBYFUTJLFSBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11Cl3N2O7S/c21-14-8-16(23)17(9-15(14)22)33(30,31)32-5-4-24-19(26)12-3-1-2-10-6-11(25(28)29)7-13(18(10)12)20(24)27/h1-3,6-9H,4-5H2.
What are the key properties of 2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl 2,4,5-trichlorobenzenesulfonate?
2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl 2,4,5-trichlorobenzenesulfonate has a molecular weight of 529.74 g/mol, XLogP of 4.71, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl 2,4,5-trichlorobenzenesulfonate is sourced from PubChem (CID 100820139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).