2-(benzenesulfonyloxy)-1,3-dioxobenzo[de]isoquinoline-6-carboxylic acid

C19H11NO7S — CID 3109735

IUPAC2-(benzenesulfonyloxy)-1,3-dioxobenzo[de]isoquinoline-6-carboxylic acid
SMILESO=C(O)c1ccc2c3c(cccc13)C(=O)N(OS(=O)(=O)c1ccccc1)C2=O
InChIInChI=1S/C19H11NO7S/c21-17-14-8-4-7-12-13(19(23)24)9-10-15(16(12)14)18(22)20(17)27-28(25,26)11-5-2-1-3-6-11/h1-10H,(H,23,24)
InChIKeyNSTLWHSMPLBQQH-UHFFFAOYSA-N
MW397.36 g/mol
LogP2.45
Rot. Bonds4

About 2-(benzenesulfonyloxy)-1,3-dioxobenzo[de]isoquinoline-6-carboxylic acid

2-(benzenesulfonyloxy)-1,3-dioxobenzo[de]isoquinoline-6-carboxylic acid (PubChem CID 3109735) has the molecular formula C19H11NO7S and a molecular weight of 397.36 g/mol. Its IUPAC name is 2-(benzenesulfonyloxy)-1,3-dioxobenzo[de]isoquinoline-6-carboxylic acid.

Molecular Properties

Compound Name2-(benzenesulfonyloxy)-1,3-dioxobenzo[de]isoquinoline-6-carboxylic acid
PubChem CID3109735
Molecular FormulaC19H11NO7S
Molecular Weight397.36 g/mol
Exact Mass397.03
IUPAC Name2-(benzenesulfonyloxy)-1,3-dioxobenzo[de]isoquinoline-6-carboxylic acid
SMILESO=C(O)c1ccc2c3c(cccc13)C(=O)N(OS(=O)(=O)c1ccccc1)C2=O
InChIInChI=1S/C19H11NO7S/c21-17-14-8-4-7-12-13(19(23)24)9-10-15(16(12)14)18(22)20(17)27-28(25,26)11-5-2-1-3-6-11/h1-10H,(H,23,24)
InChIKeyNSTLWHSMPLBQQH-UHFFFAOYSA-N
XLogP2.45
TPSA118.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.36
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyloxy)-1,3-dioxobenzo[de]isoquinoline-6-carboxylic acid?
The IUPAC name of 2-(benzenesulfonyloxy)-1,3-dioxobenzo[de]isoquinoline-6-carboxylic acid (CID 3109735) is 2-(benzenesulfonyloxy)-1,3-dioxobenzo[de]isoquinoline-6-carboxylic acid.
What is the SMILES notation for 2-(benzenesulfonyloxy)-1,3-dioxobenzo[de]isoquinoline-6-carboxylic acid?
The canonical SMILES for 2-(benzenesulfonyloxy)-1,3-dioxobenzo[de]isoquinoline-6-carboxylic acid is O=C(O)c1ccc2c3c(cccc13)C(=O)N(OS(=O)(=O)c1ccccc1)C2=O.
What is the InChIKey of 2-(benzenesulfonyloxy)-1,3-dioxobenzo[de]isoquinoline-6-carboxylic acid?
The InChIKey is NSTLWHSMPLBQQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11NO7S/c21-17-14-8-4-7-12-13(19(23)24)9-10-15(16(12)14)18(22)20(17)27-28(25,26)11-5-2-1-3-6-11/h1-10H,(H,23,24).
What are the key properties of 2-(benzenesulfonyloxy)-1,3-dioxobenzo[de]isoquinoline-6-carboxylic acid?
2-(benzenesulfonyloxy)-1,3-dioxobenzo[de]isoquinoline-6-carboxylic acid has a molecular weight of 397.36 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyloxy)-1,3-dioxobenzo[de]isoquinoline-6-carboxylic acid is sourced from PubChem (CID 3109735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).