(1,3-dioxobenzo[de]isoquinolin-2-yl) 3,4-dimethoxybenzenesulfonate

C20H15NO7S — CID 2133596

IUPAC(1,3-dioxobenzo[de]isoquinolin-2-yl) 3,4-dimethoxybenzenesulfonate
SMILESCOc1ccc(S(=O)(=O)ON2C(=O)c3cccc4cccc(c34)C2=O)cc1OC
InChIInChI=1S/C20H15NO7S/c1-26-16-10-9-13(11-17(16)27-2)29(24,25)28-21-19(22)14-7-3-5-12-6-4-8-15(18(12)14)20(21)23/h3-11H,1-2H3
InChIKeyIAPWUURYYCXLLO-UHFFFAOYSA-N
MW413.41 g/mol
LogP2.77
Rot. Bonds5

About (1,3-dioxobenzo[de]isoquinolin-2-yl) 3,4-dimethoxybenzenesulfonate

(1,3-dioxobenzo[de]isoquinolin-2-yl) 3,4-dimethoxybenzenesulfonate (PubChem CID 2133596) has the molecular formula C20H15NO7S and a molecular weight of 413.41 g/mol. Its IUPAC name is (1,3-dioxobenzo[de]isoquinolin-2-yl) 3,4-dimethoxybenzenesulfonate.

Molecular Properties

Compound Name(1,3-dioxobenzo[de]isoquinolin-2-yl) 3,4-dimethoxybenzenesulfonate
PubChem CID2133596
Molecular FormulaC20H15NO7S
Molecular Weight413.41 g/mol
Exact Mass413.06
IUPAC Name(1,3-dioxobenzo[de]isoquinolin-2-yl) 3,4-dimethoxybenzenesulfonate
SMILESCOc1ccc(S(=O)(=O)ON2C(=O)c3cccc4cccc(c34)C2=O)cc1OC
InChIInChI=1S/C20H15NO7S/c1-26-16-10-9-13(11-17(16)27-2)29(24,25)28-21-19(22)14-7-3-5-12-6-4-8-15(18(12)14)20(21)23/h3-11H,1-2H3
InChIKeyIAPWUURYYCXLLO-UHFFFAOYSA-N
XLogP2.77
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.41
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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) 3,4-dimethoxybenzenesulfonate?
The IUPAC name of (1,3-dioxobenzo[de]isoquinolin-2-yl) 3,4-dimethoxybenzenesulfonate (CID 2133596) is (1,3-dioxobenzo[de]isoquinolin-2-yl) 3,4-dimethoxybenzenesulfonate.
What is the SMILES notation for (1,3-dioxobenzo[de]isoquinolin-2-yl) 3,4-dimethoxybenzenesulfonate?
The canonical SMILES for (1,3-dioxobenzo[de]isoquinolin-2-yl) 3,4-dimethoxybenzenesulfonate is COc1ccc(S(=O)(=O)ON2C(=O)c3cccc4cccc(c34)C2=O)cc1OC.
What is the InChIKey of (1,3-dioxobenzo[de]isoquinolin-2-yl) 3,4-dimethoxybenzenesulfonate?
The InChIKey is IAPWUURYYCXLLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15NO7S/c1-26-16-10-9-13(11-17(16)27-2)29(24,25)28-21-19(22)14-7-3-5-12-6-4-8-15(18(12)14)20(21)23/h3-11H,1-2H3.
What are the key properties of (1,3-dioxobenzo[de]isoquinolin-2-yl) 3,4-dimethoxybenzenesulfonate?
(1,3-dioxobenzo[de]isoquinolin-2-yl) 3,4-dimethoxybenzenesulfonate has a molecular weight of 413.41 g/mol, XLogP of 2.77, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dioxobenzo[de]isoquinolin-2-yl) 3,4-dimethoxybenzenesulfonate is sourced from PubChem (CID 2133596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).