(1,3-dioxobenzo[de]isoquinolin-2-yl) 1,2-dimethyl-1,2-dihydroacenaphthylene-5-sulfonate

C26H19NO5S — CID 170532158

IUPAC(1,3-dioxobenzo[de]isoquinolin-2-yl) 1,2-dimethyl-1,2-dihydroacenaphthylene-5-sulfonate
SMILESCC1c2cccc3c(S(=O)(=O)ON4C(=O)c5cccc6cccc(c56)C4=O)ccc(c23)C1C
InChIInChI=1S/C26H19NO5S/c1-14-15(2)18-12-13-22(19-9-5-8-17(14)24(18)19)33(30,31)32-27-25(28)20-10-3-6-16-7-4-11-21(23(16)20)26(27)29/h3-15H,1-2H3
InChIKeyIKDBUCVFOZFWSP-UHFFFAOYSA-N
MW457.51 g/mol
LogP5.13
Rot. Bonds3

About (1,3-dioxobenzo[de]isoquinolin-2-yl) 1,2-dimethyl-1,2-dihydroacenaphthylene-5-sulfonate

(1,3-dioxobenzo[de]isoquinolin-2-yl) 1,2-dimethyl-1,2-dihydroacenaphthylene-5-sulfonate (PubChem CID 170532158) has the molecular formula C26H19NO5S and a molecular weight of 457.51 g/mol. Its IUPAC name is (1,3-dioxobenzo[de]isoquinolin-2-yl) 1,2-dimethyl-1,2-dihydroacenaphthylene-5-sulfonate.

Molecular Properties

Compound Name(1,3-dioxobenzo[de]isoquinolin-2-yl) 1,2-dimethyl-1,2-dihydroacenaphthylene-5-sulfonate
PubChem CID170532158
Molecular FormulaC26H19NO5S
Molecular Weight457.51 g/mol
Exact Mass457.10
IUPAC Name(1,3-dioxobenzo[de]isoquinolin-2-yl) 1,2-dimethyl-1,2-dihydroacenaphthylene-5-sulfonate
SMILESCC1c2cccc3c(S(=O)(=O)ON4C(=O)c5cccc6cccc(c56)C4=O)ccc(c23)C1C
InChIInChI=1S/C26H19NO5S/c1-14-15(2)18-12-13-22(19-9-5-8-17(14)24(18)19)33(30,31)32-27-25(28)20-10-3-6-16-7-4-11-21(23(16)20)26(27)29/h3-15H,1-2H3
InChIKeyIKDBUCVFOZFWSP-UHFFFAOYSA-N
XLogP5.13
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.51
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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) 1,2-dimethyl-1,2-dihydroacenaphthylene-5-sulfonate?
The IUPAC name of (1,3-dioxobenzo[de]isoquinolin-2-yl) 1,2-dimethyl-1,2-dihydroacenaphthylene-5-sulfonate (CID 170532158) is (1,3-dioxobenzo[de]isoquinolin-2-yl) 1,2-dimethyl-1,2-dihydroacenaphthylene-5-sulfonate.
What is the SMILES notation for (1,3-dioxobenzo[de]isoquinolin-2-yl) 1,2-dimethyl-1,2-dihydroacenaphthylene-5-sulfonate?
The canonical SMILES for (1,3-dioxobenzo[de]isoquinolin-2-yl) 1,2-dimethyl-1,2-dihydroacenaphthylene-5-sulfonate is CC1c2cccc3c(S(=O)(=O)ON4C(=O)c5cccc6cccc(c56)C4=O)ccc(c23)C1C.
What is the InChIKey of (1,3-dioxobenzo[de]isoquinolin-2-yl) 1,2-dimethyl-1,2-dihydroacenaphthylene-5-sulfonate?
The InChIKey is IKDBUCVFOZFWSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19NO5S/c1-14-15(2)18-12-13-22(19-9-5-8-17(14)24(18)19)33(30,31)32-27-25(28)20-10-3-6-16-7-4-11-21(23(16)20)26(27)29/h3-15H,1-2H3.
What are the key properties of (1,3-dioxobenzo[de]isoquinolin-2-yl) 1,2-dimethyl-1,2-dihydroacenaphthylene-5-sulfonate?
(1,3-dioxobenzo[de]isoquinolin-2-yl) 1,2-dimethyl-1,2-dihydroacenaphthylene-5-sulfonate has a molecular weight of 457.51 g/mol, XLogP of 5.13, 3 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) 1,2-dimethyl-1,2-dihydroacenaphthylene-5-sulfonate is sourced from PubChem (CID 170532158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).