[6-[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 89183154

IUPAC[6-[2-(2-methoxyethoxy)ethoxy]-1,3-dioxobenzo[de]isoquinolin-2-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESCOCCOCCOc1ccc2c3c(cccc13)C(=O)N(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C2=O
InChIInChI=1S/C21H16F9NO8S/c1-36-7-8-37-9-10-38-14-6-5-13-15-11(14)3-2-4-12(15)16(32)31(17(13)33)39-40(34,35)21(29,30)19(24,25)18(22,23)20(26,27)28/h2-6H,7-10H2,1H3
InChIKeyPKXCTRHLOCUQQR-UHFFFAOYSA-N
MW613.41 g/mol
LogP4.16
Rot. Bonds12

About [6-[2-(2-methoxyethoxy)ethoxy]-1,3-dioxobenzo[de]isoquinolin-2-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

[6-[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 89183154) has the molecular formula C21H16F9NO8S and a molecular weight of 613.41 g/mol. Its IUPAC name is [6-[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[6-[2-(2-methoxyethoxy)ethoxy]-1,3-dioxobenzo[de]isoquinolin-2-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
PubChem CID89183154
Molecular FormulaC21H16F9NO8S
Molecular Weight613.41 g/mol
Exact Mass613.05
IUPAC Name[6-[2-(2-methoxyethoxy)ethoxy]-1,3-dioxobenzo[de]isoquinolin-2-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESCOCCOCCOc1ccc2c3c(cccc13)C(=O)N(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C2=O
InChIInChI=1S/C21H16F9NO8S/c1-36-7-8-37-9-10-38-14-6-5-13-15-11(14)3-2-4-12(15)16(32)31(17(13)33)39-40(34,35)21(29,30)19(24,25)18(22,23)20(26,27)28/h2-6H,7-10H2,1H3
InChIKeyPKXCTRHLOCUQQR-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 [6-[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 [6-[2-(2-methoxyethoxy)ethoxy]-1,3-dioxobenzo[de]isoquinolin-2-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 89183154) is [6-[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 [6-[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 [6-[2-(2-methoxyethoxy)ethoxy]-1,3-dioxobenzo[de]isoquinolin-2-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is COCCOCCOc1ccc2c3c(cccc13)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 [6-[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 PKXCTRHLOCUQQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F9NO8S/c1-36-7-8-37-9-10-38-14-6-5-13-15-11(14)3-2-4-12(15)16(32)31(17(13)33)39-40(34,35)21(29,30)19(24,25)18(22,23)20(26,27)28/h2-6H,7-10H2,1H3.
What are the key properties of [6-[2-(2-methoxyethoxy)ethoxy]-1,3-dioxobenzo[de]isoquinolin-2-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
[6-[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 [6-[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 89183154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).