potassium 2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethanesulfonate

C14H10KNO5S — CID 58332797

IUPACpotassium 2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethanesulfonate
SMILESO=C1c2cccc3cccc(c23)C(=O)N1CCS(=O)(=O)[O-].[K+]
InChIInChI=1S/C14H11NO5S.K/c16-13-10-5-1-3-9-4-2-6-11(12(9)10)14(17)15(13)7-8-21(18,19)20;/h1-6H,7-8H2,(H,18,19,20);/q;+1/p-1
InChIKeyHEFCMGSCZWDSLM-UHFFFAOYSA-M
MW343.40 g/mol
LogP-2.02
Rot. Bonds3

About potassium 2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethanesulfonate

potassium 2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethanesulfonate (PubChem CID 58332797) has the molecular formula C14H10KNO5S and a molecular weight of 343.40 g/mol. Its IUPAC name is potassium 2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethanesulfonate.

Molecular Properties

Compound Namepotassium 2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethanesulfonate
PubChem CID58332797
Molecular FormulaC14H10KNO5S
Molecular Weight343.40 g/mol
Exact Mass342.99
IUPAC Namepotassium 2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethanesulfonate
SMILESO=C1c2cccc3cccc(c23)C(=O)N1CCS(=O)(=O)[O-].[K+]
InChIInChI=1S/C14H11NO5S.K/c16-13-10-5-1-3-9-4-2-6-11(12(9)10)14(17)15(13)7-8-21(18,19)20;/h1-6H,7-8H2,(H,18,19,20);/q;+1/p-1
InChIKeyHEFCMGSCZWDSLM-UHFFFAOYSA-M
XLogP-2.02
TPSA94.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.40
LogP ≤ 5-2.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[6,8,17,19-tetraoxo-18-(2-sulfoethyl)-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]ethanesulfonate
CID 176556728
2-[2-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethoxy]ethoxy]ethanesulfonic acid
CID 178103850
2-(4-aminobutyl)benzo[de]isoquinoline-1,3-dione
CID 11623143
2-(3-hydroxybutyl)benzo[de]isoquinoline-1,3-dione
CID 53348109
N-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]benzenesulfonamide
CID 113082483
sodium 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate
CID 23680122
3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-[3-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-dimethylazaniumyl]propyl]-dimethylazanium
CID 46888340
2-(2-piperidin-1-ylethyl)benzo[de]isoquinoline-1,3-dione
CID 3389100
2-pent-3-ynylbenzo[de]isoquinoline-1,3-dione
CID 104744030
4-[(1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]benzenesulfonamide
CID 71602540
2-[3-[4-(3-aminopropylamino)butylamino]propyl]benzo[de]isoquinoline-1,3-dione
CID 25198956
2-[2-(propylamino)ethyl]benzo[de]isoquinoline-1,3-dione
CID 53348110

Frequently Asked Questions

What is the IUPAC name of potassium 2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethanesulfonate?
The IUPAC name of potassium 2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethanesulfonate (CID 58332797) is potassium 2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethanesulfonate.
What is the SMILES notation for potassium 2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethanesulfonate?
The canonical SMILES for potassium 2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethanesulfonate is O=C1c2cccc3cccc(c23)C(=O)N1CCS(=O)(=O)[O-].[K+].
What is the InChIKey of potassium 2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethanesulfonate?
The InChIKey is HEFCMGSCZWDSLM-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H11NO5S.K/c16-13-10-5-1-3-9-4-2-6-11(12(9)10)14(17)15(13)7-8-21(18,19)20;/h1-6H,7-8H2,(H,18,19,20);/q;+1/p-1.
What are the key properties of potassium 2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethanesulfonate?
potassium 2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethanesulfonate has a molecular weight of 343.40 g/mol, XLogP of -2.02, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethanesulfonate is sourced from PubChem (CID 58332797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).