bis((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;methane

C61H47F3N4O20S4 — CID 160980174

About bis((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;methane

bis((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;methane (PubChem CID 160980174) has the molecular formula C61H47F3N4O20S4 and a molecular weight of 1341.32 g/mol. Its IUPAC name is bis((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;methane.

Molecular Properties

• Compound Name: bis((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;methane
• PubChem CID: 160980174
• Molecular Formula: C61H47F3N4O20S4
• Molecular Weight: 1341.32 g/mol
• Exact Mass: 1340.16
• IUPAC Name: bis((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;methane
• SMILES: C.C.CCOS(=O)ON1C(=O)c2cccc3cccc(c23)C1=O.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.2C14H11NO5S.C13H6F3NO5S.2CH4/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;2*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;2*3-8H,2H2,1H3;1-6H;2*1H4
• InChIKey: SZKHASBXRFKLLP-UHFFFAOYSA-N
• XLogP: 10.74
• TPSA: 291.64 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 15
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1341.32
LogP ≤ 5	10.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis((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;methane?

The IUPAC name of bis((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;methane (CID 160980174) is bis((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;methane.

What is the SMILES notation for bis((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;methane?

The canonical SMILES for bis((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;methane is C.C.CCOS(=O)ON1C(=O)c2cccc3cccc(c23)C1=O.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 bis((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;methane?

The InChIKey is SZKHASBXRFKLLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11NO5S.2C14H11NO5S.C13H6F3NO5S.2CH4/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;2*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;2*3-8H,2H2,1H3;1-6H;2*1H4.

What are the key properties of bis((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;methane?

bis((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;methane has a molecular weight of 1341.32 g/mol, XLogP of 10.74, 15 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for bis((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;methane is sourced from PubChem (CID 160980174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).