[5-[2-(2-methoxyethoxy)ethoxy]-1,3-dioxobenzo[de]isoquinolin-2-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

C21H16F9NO8S — CID 89183148

IUPAC[5-[2-(2-methoxyethoxy)ethoxy]-1,3-dioxobenzo[de]isoquinolin-2-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESCOCCOCCOc1cc2c3c(cccc3c1)C(=O)N(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C2=O
InChIInChI=1S/C21H16F9NO8S/c1-36-5-6-37-7-8-38-12-9-11-3-2-4-13-15(11)14(10-12)17(33)31(16(13)32)39-40(34,35)21(29,30)19(24,25)18(22,23)20(26,27)28/h2-4,9-10H,5-8H2,1H3
InChIKeyPWJYUQLXLRSVDE-UHFFFAOYSA-N
MW613.41 g/mol
LogP4.16
Rot. Bonds12

About [5-[2-(2-methoxyethoxy)ethoxy]-1,3-dioxobenzo[de]isoquinolin-2-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

[5-[2-(2-methoxyethoxy)ethoxy]-1,3-dioxobenzo[de]isoquinolin-2-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 89183148) has the molecular formula C21H16F9NO8S and a molecular weight of 613.41 g/mol. Its IUPAC name is [5-[2-(2-methoxyethoxy)ethoxy]-1,3-dioxobenzo[de]isoquinolin-2-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

Compound Name[5-[2-(2-methoxyethoxy)ethoxy]-1,3-dioxobenzo[de]isoquinolin-2-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
PubChem CID89183148
Molecular FormulaC21H16F9NO8S
Molecular Weight613.41 g/mol
Exact Mass613.05
IUPAC Name[5-[2-(2-methoxyethoxy)ethoxy]-1,3-dioxobenzo[de]isoquinolin-2-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESCOCCOCCOc1cc2c3c(cccc3c1)C(=O)N(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C2=O
InChIInChI=1S/C21H16F9NO8S/c1-36-5-6-37-7-8-38-12-9-11-3-2-4-13-15(11)14(10-12)17(33)31(16(13)32)39-40(34,35)21(29,30)19(24,25)18(22,23)20(26,27)28/h2-4,9-10H,5-8H2,1H3
InChIKeyPWJYUQLXLRSVDE-UHFFFAOYSA-N
XLogP4.16
TPSA108.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.41
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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'}

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Frequently Asked Questions

What is the IUPAC name of [5-[2-(2-methoxyethoxy)ethoxy]-1,3-dioxobenzo[de]isoquinolin-2-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The IUPAC name of [5-[2-(2-methoxyethoxy)ethoxy]-1,3-dioxobenzo[de]isoquinolin-2-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 89183148) is [5-[2-(2-methoxyethoxy)ethoxy]-1,3-dioxobenzo[de]isoquinolin-2-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.
What is the SMILES notation for [5-[2-(2-methoxyethoxy)ethoxy]-1,3-dioxobenzo[de]isoquinolin-2-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The canonical SMILES for [5-[2-(2-methoxyethoxy)ethoxy]-1,3-dioxobenzo[de]isoquinolin-2-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is COCCOCCOc1cc2c3c(cccc3c1)C(=O)N(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C2=O.
What is the InChIKey of [5-[2-(2-methoxyethoxy)ethoxy]-1,3-dioxobenzo[de]isoquinolin-2-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The InChIKey is PWJYUQLXLRSVDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F9NO8S/c1-36-5-6-37-7-8-38-12-9-11-3-2-4-13-15(11)14(10-12)17(33)31(16(13)32)39-40(34,35)21(29,30)19(24,25)18(22,23)20(26,27)28/h2-4,9-10H,5-8H2,1H3.
What are the key properties of [5-[2-(2-methoxyethoxy)ethoxy]-1,3-dioxobenzo[de]isoquinolin-2-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
[5-[2-(2-methoxyethoxy)ethoxy]-1,3-dioxobenzo[de]isoquinolin-2-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 613.41 g/mol, XLogP of 4.16, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-(2-methoxyethoxy)ethoxy]-1,3-dioxobenzo[de]isoquinolin-2-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 89183148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).