(1,3-dioxobenzo[de]isoquinolin-2-yl) ethyl sulfite;(1,3-dioxobenzo[de]isoquinolin-2-yl) phenyl sulfite;(1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethyl sulfite

C45H28F3N3O15S3 — CID 90695088

About (1,3-dioxobenzo[de]isoquinolin-2-yl) ethyl sulfite;(1,3-dioxobenzo[de]isoquinolin-2-yl) phenyl sulfite;(1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethyl sulfite

(1,3-dioxobenzo[de]isoquinolin-2-yl) ethyl sulfite;(1,3-dioxobenzo[de]isoquinolin-2-yl) phenyl sulfite;(1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethyl sulfite (PubChem CID 90695088) has the molecular formula C45H28F3N3O15S3 and a molecular weight of 1003.92 g/mol. Its IUPAC name is (1,3-dioxobenzo[de]isoquinolin-2-yl) ethyl sulfite;(1,3-dioxobenzo[de]isoquinolin-2-yl) phenyl sulfite;(1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethyl sulfite.

Molecular Properties

• Compound Name: (1,3-dioxobenzo[de]isoquinolin-2-yl) ethyl sulfite;(1,3-dioxobenzo[de]isoquinolin-2-yl) phenyl sulfite;(1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethyl sulfite
• PubChem CID: 90695088
• Molecular Formula: C45H28F3N3O15S3
• Molecular Weight: 1003.92 g/mol
• Exact Mass: 1003.06
• IUPAC Name: (1,3-dioxobenzo[de]isoquinolin-2-yl) ethyl sulfite;(1,3-dioxobenzo[de]isoquinolin-2-yl) phenyl sulfite;(1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethyl sulfite
• SMILES: CCOS(=O)ON1C(=O)c2cccc3cccc(c23)C1=O.O=C1c2cccc3cccc(c23)C(=O)N1OS(=O)OC(F)(F)F.O=C1c2cccc3cccc(c23)C(=O)N1OS(=O)Oc1ccccc1
• InChI: InChI=1S/C18H11NO5S.C14H11NO5S.C13H6F3NO5S/c20-17-14-10-4-6-12-7-5-11-15(16(12)14)18(21)19(17)24-25(22)23-13-8-2-1-3-9-13;1-2-19-21(18)20-15-13(16)10-7-3-5-9-6-4-8-11(12(9)10)14(15)17;14-13(15,16)21-23(20)22-17-11(18)8-5-1-3-7-4-2-6-9(10(7)8)12(17)19/h1-11H;3-8H,2H2,1H3;1-6H
• InChIKey: QFTQGQXTRIUHHN-UHFFFAOYSA-N
• XLogP: 7.49
• TPSA: 218.73 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1003.92
LogP ≤ 5	7.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1,3-dioxobenzo[de]isoquinolin-2-yl) ethyl sulfite;(1,3-dioxobenzo[de]isoquinolin-2-yl) phenyl sulfite;(1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethyl sulfite?

The IUPAC name of (1,3-dioxobenzo[de]isoquinolin-2-yl) ethyl sulfite;(1,3-dioxobenzo[de]isoquinolin-2-yl) phenyl sulfite;(1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethyl sulfite (CID 90695088) is (1,3-dioxobenzo[de]isoquinolin-2-yl) ethyl sulfite;(1,3-dioxobenzo[de]isoquinolin-2-yl) phenyl sulfite;(1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethyl sulfite.

What is the SMILES notation for (1,3-dioxobenzo[de]isoquinolin-2-yl) ethyl sulfite;(1,3-dioxobenzo[de]isoquinolin-2-yl) phenyl sulfite;(1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethyl sulfite?

The canonical SMILES for (1,3-dioxobenzo[de]isoquinolin-2-yl) ethyl sulfite;(1,3-dioxobenzo[de]isoquinolin-2-yl) phenyl sulfite;(1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethyl sulfite is CCOS(=O)ON1C(=O)c2cccc3cccc(c23)C1=O.O=C1c2cccc3cccc(c23)C(=O)N1OS(=O)OC(F)(F)F.O=C1c2cccc3cccc(c23)C(=O)N1OS(=O)Oc1ccccc1.

What is the InChIKey of (1,3-dioxobenzo[de]isoquinolin-2-yl) ethyl sulfite;(1,3-dioxobenzo[de]isoquinolin-2-yl) phenyl sulfite;(1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethyl sulfite?

The InChIKey is QFTQGQXTRIUHHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11NO5S.C14H11NO5S.C13H6F3NO5S/c20-17-14-10-4-6-12-7-5-11-15(16(12)14)18(21)19(17)24-25(22)23-13-8-2-1-3-9-13;1-2-19-21(18)20-15-13(16)10-7-3-5-9-6-4-8-11(12(9)10)14(15)17;14-13(15,16)21-23(20)22-17-11(18)8-5-1-3-7-4-2-6-9(10(7)8)12(17)19/h1-11H;3-8H,2H2,1H3;1-6H.

What are the key properties of (1,3-dioxobenzo[de]isoquinolin-2-yl) ethyl sulfite;(1,3-dioxobenzo[de]isoquinolin-2-yl) phenyl sulfite;(1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethyl sulfite?

(1,3-dioxobenzo[de]isoquinolin-2-yl) ethyl sulfite;(1,3-dioxobenzo[de]isoquinolin-2-yl) phenyl sulfite;(1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethyl sulfite has a molecular weight of 1003.92 g/mol, XLogP of 7.49, 11 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (1,3-dioxobenzo[de]isoquinolin-2-yl) ethyl sulfite;(1,3-dioxobenzo[de]isoquinolin-2-yl) phenyl sulfite;(1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethyl sulfite is sourced from PubChem (CID 90695088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).