2-[2-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethoxy]ethoxy]ethanesulfonic acid

C18H19NO7S — CID 178103850

IUPAC2-[2-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethoxy]ethoxy]ethanesulfonic acid
SMILESO=C1c2cccc3cccc(c23)C(=O)N1CCOCCOCCS(=O)(=O)O
InChIInChI=1S/C18H19NO7S/c20-17-14-5-1-3-13-4-2-6-15(16(13)14)18(21)19(17)7-8-25-9-10-26-11-12-27(22,23)24/h1-6H,7-12H2,(H,22,23,24)
InChIKeyUVXCITMEULEZBE-UHFFFAOYSA-N
MW393.42 g/mol
LogP1.36
Rot. Bonds9

About 2-[2-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethoxy]ethoxy]ethanesulfonic acid

2-[2-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethoxy]ethoxy]ethanesulfonic acid (PubChem CID 178103850) has the molecular formula C18H19NO7S and a molecular weight of 393.42 g/mol. Its IUPAC name is 2-[2-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethoxy]ethoxy]ethanesulfonic acid.

Molecular Properties

Compound Name2-[2-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethoxy]ethoxy]ethanesulfonic acid
PubChem CID178103850
Molecular FormulaC18H19NO7S
Molecular Weight393.42 g/mol
Exact Mass393.09
IUPAC Name2-[2-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethoxy]ethoxy]ethanesulfonic acid
SMILESO=C1c2cccc3cccc(c23)C(=O)N1CCOCCOCCS(=O)(=O)O
InChIInChI=1S/C18H19NO7S/c20-17-14-5-1-3-13-4-2-6-15(16(13)14)18(21)19(17)7-8-25-9-10-26-11-12-27(22,23)24/h1-6H,7-12H2,(H,22,23,24)
InChIKeyUVXCITMEULEZBE-UHFFFAOYSA-N
XLogP1.36
TPSA110.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-[2-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethoxy]ethoxy]ethylphosphonic acid
CID 178103781
2-[2-[2-[2-[18-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]ethoxy]ethoxy]ethoxy]ethanesulfonic acid;sulfur trioxide
CID 159165424
2-[2-[2-[2-(2-phenothiazin-10-ylethoxy)ethoxy]ethoxy]ethyl]benzo[de]isoquinoline-1,3-dione
CID 102179245
2-[2-[2-[2-[2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]isoindole-1,3-dione
CID 12692562
potassium 2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethanesulfonate
CID 58332797
1-[2-(2-aminoethoxy)ethyl]benzo[cd]indol-2-one
CID 103482297
2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]ethyl hypoiodite
CID 143275850
2-[2-(2-hydroxyethoxy)ethyl]-5-nitrobenzo[de]isoquinoline-1,3-dione
CID 59769109
3-(1,3-dioxoisoindol-2-yl)propane-1-sulfonic acid
CID 3385233
2-(3-hydroxybutyl)benzo[de]isoquinoline-1,3-dione
CID 53348109
2-[2-[2-(2-fluoroethoxy)ethoxy]ethyl]isoindole-1,3-dione
CID 156773068
6,13-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
CID 102139603

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethoxy]ethoxy]ethanesulfonic acid?
The IUPAC name of 2-[2-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethoxy]ethoxy]ethanesulfonic acid (CID 178103850) is 2-[2-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethoxy]ethoxy]ethanesulfonic acid.
What is the SMILES notation for 2-[2-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethoxy]ethoxy]ethanesulfonic acid?
The canonical SMILES for 2-[2-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethoxy]ethoxy]ethanesulfonic acid is O=C1c2cccc3cccc(c23)C(=O)N1CCOCCOCCS(=O)(=O)O.
What is the InChIKey of 2-[2-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethoxy]ethoxy]ethanesulfonic acid?
The InChIKey is UVXCITMEULEZBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO7S/c20-17-14-5-1-3-13-4-2-6-15(16(13)14)18(21)19(17)7-8-25-9-10-26-11-12-27(22,23)24/h1-6H,7-12H2,(H,22,23,24).
What are the key properties of 2-[2-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethoxy]ethoxy]ethanesulfonic acid?
2-[2-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethoxy]ethoxy]ethanesulfonic acid has a molecular weight of 393.42 g/mol, XLogP of 1.36, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethoxy]ethoxy]ethanesulfonic acid is sourced from PubChem (CID 178103850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).