3-[2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)-1,3-dioxobenzo[de]isoquinolin-6-yl]prop-2-ynyl butanoate;3-[2-(1,1,2,2,3,3,4,4-octafluoropentylsulfonyloxy)-1,3-dioxobenzo[de]isoquinolin-6-yl]prop-2-ynyl hexanoate

C49H35F17N2O14S2 — CID 160906990

About 3-[2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)-1,3-dioxobenzo[de]isoquinolin-6-yl]prop-2-ynyl butanoate;3-[2-(1,1,2,2,3,3,4,4-octafluoropentylsulfonyloxy)-1,3-dioxobenzo[de]isoquinolin-6-yl]prop-2-ynyl hexanoate

3-[2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)-1,3-dioxobenzo[de]isoquinolin-6-yl]prop-2-ynyl butanoate;3-[2-(1,1,2,2,3,3,4,4-octafluoropentylsulfonyloxy)-1,3-dioxobenzo[de]isoquinolin-6-yl]prop-2-ynyl hexanoate (PubChem CID 160906990) has the molecular formula C49H35F17N2O14S2 and a molecular weight of 1262.92 g/mol. Its IUPAC name is 3-[2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)-1,3-dioxobenzo[de]isoquinolin-6-yl]prop-2-ynyl butanoate;3-[2-(1,1,2,2,3,3,4,4-octafluoropentylsulfonyloxy)-1,3-dioxobenzo[de]isoquinolin-6-yl]prop-2-ynyl hexanoate.

Molecular Properties

• Compound Name: 3-[2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)-1,3-dioxobenzo[de]isoquinolin-6-yl]prop-2-ynyl butanoate;3-[2-(1,1,2,2,3,3,4,4-octafluoropentylsulfonyloxy)-1,3-dioxobenzo[de]isoquinolin-6-yl]prop-2-ynyl hexanoate
• PubChem CID: 160906990
• Molecular Formula: C49H35F17N2O14S2
• Molecular Weight: 1262.92 g/mol
• Exact Mass: 1262.13
• IUPAC Name: 3-[2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)-1,3-dioxobenzo[de]isoquinolin-6-yl]prop-2-ynyl butanoate;3-[2-(1,1,2,2,3,3,4,4-octafluoropentylsulfonyloxy)-1,3-dioxobenzo[de]isoquinolin-6-yl]prop-2-ynyl hexanoate
• SMILES: CCCC(=O)OCC#Cc1ccc2c3c(cccc13)C(=O)N(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C2=O.CCCCCC(=O)OCC#Cc1ccc2c3c(cccc13)C(=O)N(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(C)(F)F)C2=O
• InChI: InChI=1S/C26H21F8NO7S.C23H14F9NO7S/c1-3-4-5-11-19(36)41-14-7-8-15-12-13-18-20-16(15)9-6-10-17(20)21(37)35(22(18)38)42-43(39,40)26(33,34)25(31,32)24(29,30)23(2,27)28;1-2-5-16(34)39-11-4-6-12-9-10-15-17-13(12)7-3-8-14(17)18(35)33(19(15)36)40-41(37,38)23(31,32)21(26,27)20(24,25)22(28,29)30/h6,9-10,12-13H,3-5,11,14H2,1-2H3;3,7-10H,2,5,11H2,1H3
• InChIKey: SQGUUVXOGRYEMR-UHFFFAOYSA-N
• XLogP: 10.51
• TPSA: 214.10 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 19
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1262.92
LogP ≤ 5	10.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)-1,3-dioxobenzo[de]isoquinolin-6-yl]prop-2-ynyl butanoate;3-[2-(1,1,2,2,3,3,4,4-octafluoropentylsulfonyloxy)-1,3-dioxobenzo[de]isoquinolin-6-yl]prop-2-ynyl hexanoate?

The IUPAC name of 3-[2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)-1,3-dioxobenzo[de]isoquinolin-6-yl]prop-2-ynyl butanoate;3-[2-(1,1,2,2,3,3,4,4-octafluoropentylsulfonyloxy)-1,3-dioxobenzo[de]isoquinolin-6-yl]prop-2-ynyl hexanoate (CID 160906990) is 3-[2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)-1,3-dioxobenzo[de]isoquinolin-6-yl]prop-2-ynyl butanoate;3-[2-(1,1,2,2,3,3,4,4-octafluoropentylsulfonyloxy)-1,3-dioxobenzo[de]isoquinolin-6-yl]prop-2-ynyl hexanoate.

What is the SMILES notation for 3-[2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)-1,3-dioxobenzo[de]isoquinolin-6-yl]prop-2-ynyl butanoate;3-[2-(1,1,2,2,3,3,4,4-octafluoropentylsulfonyloxy)-1,3-dioxobenzo[de]isoquinolin-6-yl]prop-2-ynyl hexanoate?

The canonical SMILES for 3-[2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)-1,3-dioxobenzo[de]isoquinolin-6-yl]prop-2-ynyl butanoate;3-[2-(1,1,2,2,3,3,4,4-octafluoropentylsulfonyloxy)-1,3-dioxobenzo[de]isoquinolin-6-yl]prop-2-ynyl hexanoate is CCCC(=O)OCC#Cc1ccc2c3c(cccc13)C(=O)N(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C2=O.CCCCCC(=O)OCC#Cc1ccc2c3c(cccc13)C(=O)N(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(C)(F)F)C2=O.

What is the InChIKey of 3-[2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)-1,3-dioxobenzo[de]isoquinolin-6-yl]prop-2-ynyl butanoate;3-[2-(1,1,2,2,3,3,4,4-octafluoropentylsulfonyloxy)-1,3-dioxobenzo[de]isoquinolin-6-yl]prop-2-ynyl hexanoate?

The InChIKey is SQGUUVXOGRYEMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F8NO7S.C23H14F9NO7S/c1-3-4-5-11-19(36)41-14-7-8-15-12-13-18-20-16(15)9-6-10-17(20)21(37)35(22(18)38)42-43(39,40)26(33,34)25(31,32)24(29,30)23(2,27)28;1-2-5-16(34)39-11-4-6-12-9-10-15-17-13(12)7-3-8-14(17)18(35)33(19(15)36)40-41(37,38)23(31,32)21(26,27)20(24,25)22(28,29)30/h6,9-10,12-13H,3-5,11,14H2,1-2H3;3,7-10H,2,5,11H2,1H3.

What are the key properties of 3-[2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)-1,3-dioxobenzo[de]isoquinolin-6-yl]prop-2-ynyl butanoate;3-[2-(1,1,2,2,3,3,4,4-octafluoropentylsulfonyloxy)-1,3-dioxobenzo[de]isoquinolin-6-yl]prop-2-ynyl hexanoate?

3-[2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)-1,3-dioxobenzo[de]isoquinolin-6-yl]prop-2-ynyl butanoate;3-[2-(1,1,2,2,3,3,4,4-octafluoropentylsulfonyloxy)-1,3-dioxobenzo[de]isoquinolin-6-yl]prop-2-ynyl hexanoate has a molecular weight of 1262.92 g/mol, XLogP of 10.51, 19 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)-1,3-dioxobenzo[de]isoquinolin-6-yl]prop-2-ynyl butanoate;3-[2-(1,1,2,2,3,3,4,4-octafluoropentylsulfonyloxy)-1,3-dioxobenzo[de]isoquinolin-6-yl]prop-2-ynyl hexanoate is sourced from PubChem (CID 160906990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).