[4-chloro-2-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)phenyl] benzenesulfonate

C27H26ClNO5S — CID 126074292

About [4-chloro-2-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)phenyl] benzenesulfonate

[4-chloro-2-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)phenyl] benzenesulfonate (PubChem CID 126074292) has the molecular formula C27H26ClNO5S and a molecular weight of 512.03 g/mol. Its IUPAC name is [4-chloro-2-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)phenyl] benzenesulfonate.

Molecular Properties

• Compound Name: [4-chloro-2-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)phenyl] benzenesulfonate
• PubChem CID: 126074292
• Molecular Formula: C27H26ClNO5S
• Molecular Weight: 512.03 g/mol
• Exact Mass: 511.12
• IUPAC Name: [4-chloro-2-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)phenyl] benzenesulfonate
• SMILES: CCN1C2=C(C(=O)CCC2)C(c2cc(Cl)ccc2OS(=O)(=O)c2ccccc2)C2=C1CCCC2=O
• InChI: InChI=1S/C27H26ClNO5S/c1-2-29-20-10-6-12-22(30)26(20)25(27-21(29)11-7-13-23(27)31)19-16-17(28)14-15-24(19)34-35(32,33)18-8-4-3-5-9-18/h3-5,8-9,14-16,25H,2,6-7,10-13H2,1H3
• InChIKey: RPYSZYZHWKRODV-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 80.75 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.03
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-chloro-2-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)phenyl] benzenesulfonate?

The IUPAC name of [4-chloro-2-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)phenyl] benzenesulfonate (CID 126074292) is [4-chloro-2-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)phenyl] benzenesulfonate.

What is the SMILES notation for [4-chloro-2-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)phenyl] benzenesulfonate?

The canonical SMILES for [4-chloro-2-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)phenyl] benzenesulfonate is CCN1C2=C(C(=O)CCC2)C(c2cc(Cl)ccc2OS(=O)(=O)c2ccccc2)C2=C1CCCC2=O.

What is the InChIKey of [4-chloro-2-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)phenyl] benzenesulfonate?

The InChIKey is RPYSZYZHWKRODV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClNO5S/c1-2-29-20-10-6-12-22(30)26(20)25(27-21(29)11-7-13-23(27)31)19-16-17(28)14-15-24(19)34-35(32,33)18-8-4-3-5-9-18/h3-5,8-9,14-16,25H,2,6-7,10-13H2,1H3.

What are the key properties of [4-chloro-2-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)phenyl] benzenesulfonate?

[4-chloro-2-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)phenyl] benzenesulfonate has a molecular weight of 512.03 g/mol, XLogP of 5.54, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-chloro-2-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)phenyl] benzenesulfonate is sourced from PubChem (CID 126074292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).