2-(3-methoxypropyl)-1,3-dioxobenzo[de]isoquinoline-6-sulfonic acid

C16H15NO6S — CID 14745999

IUPAC2-(3-methoxypropyl)-1,3-dioxobenzo[de]isoquinoline-6-sulfonic acid
SMILESCOCCCN1C(=O)c2cccc3c(S(=O)(=O)O)ccc(c23)C1=O
InChIInChI=1S/C16H15NO6S/c1-23-9-3-8-17-15(18)11-5-2-4-10-13(24(20,21)22)7-6-12(14(10)11)16(17)19/h2,4-7H,3,8-9H2,1H3,(H,20,21,22)
InChIKeyOAGKSDMZCHGXFS-UHFFFAOYSA-N
MW349.36 g/mol
LogP1.72
Rot. Bonds5

About 2-(3-methoxypropyl)-1,3-dioxobenzo[de]isoquinoline-6-sulfonic acid

2-(3-methoxypropyl)-1,3-dioxobenzo[de]isoquinoline-6-sulfonic acid (PubChem CID 14745999) has the molecular formula C16H15NO6S and a molecular weight of 349.36 g/mol. Its IUPAC name is 2-(3-methoxypropyl)-1,3-dioxobenzo[de]isoquinoline-6-sulfonic acid.

Molecular Properties

Compound Name2-(3-methoxypropyl)-1,3-dioxobenzo[de]isoquinoline-6-sulfonic acid
PubChem CID14745999
Molecular FormulaC16H15NO6S
Molecular Weight349.36 g/mol
Exact Mass349.06
IUPAC Name2-(3-methoxypropyl)-1,3-dioxobenzo[de]isoquinoline-6-sulfonic acid
SMILESCOCCCN1C(=O)c2cccc3c(S(=O)(=O)O)ccc(c23)C1=O
InChIInChI=1S/C16H15NO6S/c1-23-9-3-8-17-15(18)11-5-2-4-10-13(24(20,21)22)7-6-12(14(10)11)16(17)19/h2,4-7H,3,8-9H2,1H3,(H,20,21,22)
InChIKeyOAGKSDMZCHGXFS-UHFFFAOYSA-N
XLogP1.72
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.36
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxypropyl)-1,3-dioxobenzo[de]isoquinoline-6-sulfonic acid?
The IUPAC name of 2-(3-methoxypropyl)-1,3-dioxobenzo[de]isoquinoline-6-sulfonic acid (CID 14745999) is 2-(3-methoxypropyl)-1,3-dioxobenzo[de]isoquinoline-6-sulfonic acid.
What is the SMILES notation for 2-(3-methoxypropyl)-1,3-dioxobenzo[de]isoquinoline-6-sulfonic acid?
The canonical SMILES for 2-(3-methoxypropyl)-1,3-dioxobenzo[de]isoquinoline-6-sulfonic acid is COCCCN1C(=O)c2cccc3c(S(=O)(=O)O)ccc(c23)C1=O.
What is the InChIKey of 2-(3-methoxypropyl)-1,3-dioxobenzo[de]isoquinoline-6-sulfonic acid?
The InChIKey is OAGKSDMZCHGXFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO6S/c1-23-9-3-8-17-15(18)11-5-2-4-10-13(24(20,21)22)7-6-12(14(10)11)16(17)19/h2,4-7H,3,8-9H2,1H3,(H,20,21,22).
What are the key properties of 2-(3-methoxypropyl)-1,3-dioxobenzo[de]isoquinoline-6-sulfonic acid?
2-(3-methoxypropyl)-1,3-dioxobenzo[de]isoquinoline-6-sulfonic acid has a molecular weight of 349.36 g/mol, XLogP of 1.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxypropyl)-1,3-dioxobenzo[de]isoquinoline-6-sulfonic acid is sourced from PubChem (CID 14745999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).