2-[2-[1,3-dioxo-6-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)benzo[de]isoquinolin-2-yl]ethoxy]ethyl methanesulfonate

C23H16F13NO6S — CID 134939976

IUPAC2-[2-[1,3-dioxo-6-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)benzo[de]isoquinolin-2-yl]ethoxy]ethyl methanesulfonate
SMILESCS(=O)(=O)OCCOCCN1C(=O)c2cccc3c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)ccc(c23)C1=O
InChIInChI=1S/C23H16F13NO6S/c1-44(40,41)43-10-9-42-8-7-37-16(38)12-4-2-3-11-14(6-5-13(15(11)12)17(37)39)18(24,25)19(26,27)20(28,29)21(30,31)22(32,33)23(34,35)36/h2-6H,7-10H2,1H3
InChIKeyHGGRCTQDTZTKOH-UHFFFAOYSA-N
MW681.42 g/mol
LogP5.62
Rot. Bonds12

About 2-[2-[1,3-dioxo-6-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)benzo[de]isoquinolin-2-yl]ethoxy]ethyl methanesulfonate

2-[2-[1,3-dioxo-6-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)benzo[de]isoquinolin-2-yl]ethoxy]ethyl methanesulfonate (PubChem CID 134939976) has the molecular formula C23H16F13NO6S and a molecular weight of 681.42 g/mol. Its IUPAC name is 2-[2-[1,3-dioxo-6-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)benzo[de]isoquinolin-2-yl]ethoxy]ethyl methanesulfonate.

Molecular Properties

Compound Name2-[2-[1,3-dioxo-6-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)benzo[de]isoquinolin-2-yl]ethoxy]ethyl methanesulfonate
PubChem CID134939976
Molecular FormulaC23H16F13NO6S
Molecular Weight681.42 g/mol
Exact Mass681.05
IUPAC Name2-[2-[1,3-dioxo-6-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)benzo[de]isoquinolin-2-yl]ethoxy]ethyl methanesulfonate
SMILESCS(=O)(=O)OCCOCCN1C(=O)c2cccc3c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)ccc(c23)C1=O
InChIInChI=1S/C23H16F13NO6S/c1-44(40,41)43-10-9-42-8-7-37-16(38)12-4-2-3-11-14(6-5-13(15(11)12)17(37)39)18(24,25)19(26,27)20(28,29)21(30,31)22(32,33)23(34,35)36/h2-6H,7-10H2,1H3
InChIKeyHGGRCTQDTZTKOH-UHFFFAOYSA-N
XLogP5.62
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.42
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[1,3-dioxo-6-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)benzo[de]isoquinolin-2-yl]ethoxy]ethyl methanesulfonate?
The IUPAC name of 2-[2-[1,3-dioxo-6-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)benzo[de]isoquinolin-2-yl]ethoxy]ethyl methanesulfonate (CID 134939976) is 2-[2-[1,3-dioxo-6-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)benzo[de]isoquinolin-2-yl]ethoxy]ethyl methanesulfonate.
What is the SMILES notation for 2-[2-[1,3-dioxo-6-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)benzo[de]isoquinolin-2-yl]ethoxy]ethyl methanesulfonate?
The canonical SMILES for 2-[2-[1,3-dioxo-6-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)benzo[de]isoquinolin-2-yl]ethoxy]ethyl methanesulfonate is CS(=O)(=O)OCCOCCN1C(=O)c2cccc3c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)ccc(c23)C1=O.
What is the InChIKey of 2-[2-[1,3-dioxo-6-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)benzo[de]isoquinolin-2-yl]ethoxy]ethyl methanesulfonate?
The InChIKey is HGGRCTQDTZTKOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F13NO6S/c1-44(40,41)43-10-9-42-8-7-37-16(38)12-4-2-3-11-14(6-5-13(15(11)12)17(37)39)18(24,25)19(26,27)20(28,29)21(30,31)22(32,33)23(34,35)36/h2-6H,7-10H2,1H3.
What are the key properties of 2-[2-[1,3-dioxo-6-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)benzo[de]isoquinolin-2-yl]ethoxy]ethyl methanesulfonate?
2-[2-[1,3-dioxo-6-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)benzo[de]isoquinolin-2-yl]ethoxy]ethyl methanesulfonate has a molecular weight of 681.42 g/mol, XLogP of 5.62, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[1,3-dioxo-6-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)benzo[de]isoquinolin-2-yl]ethoxy]ethyl methanesulfonate is sourced from PubChem (CID 134939976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).