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

C19H11NO6S — CID 171977811

IUPAC2-(benzenesulfonyl)-1,3-dioxobenzo[de]isoquinoline-6-carboxylic acid
SMILESO=C(O)c1ccc2c3c(cccc13)C(=O)N(S(=O)(=O)c1ccccc1)C2=O
InChIInChI=1S/C19H11NO6S/c21-17-14-8-4-7-12-13(19(23)24)9-10-15(16(12)14)18(22)20(17)27(25,26)11-5-2-1-3-6-11/h1-10H,(H,23,24)
InChIKeySXCUROMKZSFOEI-UHFFFAOYSA-N
MW381.37 g/mol
LogP2.52
Rot. Bonds3

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

2-(benzenesulfonyl)-1,3-dioxobenzo[de]isoquinoline-6-carboxylic acid (PubChem CID 171977811) has the molecular formula C19H11NO6S and a molecular weight of 381.37 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-1,3-dioxobenzo[de]isoquinoline-6-carboxylic acid.

Molecular Properties

Compound Name2-(benzenesulfonyl)-1,3-dioxobenzo[de]isoquinoline-6-carboxylic acid
PubChem CID171977811
Molecular FormulaC19H11NO6S
Molecular Weight381.37 g/mol
Exact Mass381.03
IUPAC Name2-(benzenesulfonyl)-1,3-dioxobenzo[de]isoquinoline-6-carboxylic acid
SMILESO=C(O)c1ccc2c3c(cccc13)C(=O)N(S(=O)(=O)c1ccccc1)C2=O
InChIInChI=1S/C19H11NO6S/c21-17-14-8-4-7-12-13(19(23)24)9-10-15(16(12)14)18(22)20(17)27(25,26)11-5-2-1-3-6-11/h1-10H,(H,23,24)
InChIKeySXCUROMKZSFOEI-UHFFFAOYSA-N
XLogP2.52
TPSA108.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.37
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(benzenesulfonyl)-1,3-dioxobenzo[de]isoquinoline-6-carboxylic acid?
The IUPAC name of 2-(benzenesulfonyl)-1,3-dioxobenzo[de]isoquinoline-6-carboxylic acid (CID 171977811) is 2-(benzenesulfonyl)-1,3-dioxobenzo[de]isoquinoline-6-carboxylic acid.
What is the SMILES notation for 2-(benzenesulfonyl)-1,3-dioxobenzo[de]isoquinoline-6-carboxylic acid?
The canonical SMILES for 2-(benzenesulfonyl)-1,3-dioxobenzo[de]isoquinoline-6-carboxylic acid is O=C(O)c1ccc2c3c(cccc13)C(=O)N(S(=O)(=O)c1ccccc1)C2=O.
What is the InChIKey of 2-(benzenesulfonyl)-1,3-dioxobenzo[de]isoquinoline-6-carboxylic acid?
The InChIKey is SXCUROMKZSFOEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11NO6S/c21-17-14-8-4-7-12-13(19(23)24)9-10-15(16(12)14)18(22)20(17)27(25,26)11-5-2-1-3-6-11/h1-10H,(H,23,24).
What are the key properties of 2-(benzenesulfonyl)-1,3-dioxobenzo[de]isoquinoline-6-carboxylic acid?
2-(benzenesulfonyl)-1,3-dioxobenzo[de]isoquinoline-6-carboxylic acid has a molecular weight of 381.37 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-1,3-dioxobenzo[de]isoquinoline-6-carboxylic acid is sourced from PubChem (CID 171977811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).