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

C31H33Cl2NO5S — CID 126076039

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

[2-chloro-4-(10-ethyl-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl)phenyl] 4-chlorobenzenesulfonate (PubChem CID 126076039) has the molecular formula C31H33Cl2NO5S and a molecular weight of 602.58 g/mol. Its IUPAC name is [2-chloro-4-(10-ethyl-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl)phenyl] 4-chlorobenzenesulfonate.

Molecular Properties

• Compound Name: [2-chloro-4-(10-ethyl-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl)phenyl] 4-chlorobenzenesulfonate
• PubChem CID: 126076039
• Molecular Formula: C31H33Cl2NO5S
• Molecular Weight: 602.58 g/mol
• Exact Mass: 601.15
• IUPAC Name: [2-chloro-4-(10-ethyl-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl)phenyl] 4-chlorobenzenesulfonate
• SMILES: CCN1C2=C(C(=O)CC(C)(C)C2)C(c2ccc(OS(=O)(=O)c3ccc(Cl)cc3)c(Cl)c2)C2=C1CC(C)(C)CC2=O
• InChI: InChI=1S/C31H33Cl2NO5S/c1-6-34-22-14-30(2,3)16-24(35)28(22)27(29-23(34)15-31(4,5)17-25(29)36)18-7-12-26(21(33)13-18)39-40(37,38)20-10-8-19(32)9-11-20/h7-13,27H,6,14-17H2,1-5H3
• InChIKey: WSJSKMXEORZNCF-UHFFFAOYSA-N
• XLogP: 7.47
• TPSA: 80.75 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.58
LogP ≤ 5	7.47
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 [2-chloro-4-(10-ethyl-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl)phenyl] 4-chlorobenzenesulfonate?

The IUPAC name of [2-chloro-4-(10-ethyl-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl)phenyl] 4-chlorobenzenesulfonate (CID 126076039) is [2-chloro-4-(10-ethyl-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl)phenyl] 4-chlorobenzenesulfonate.

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

The canonical SMILES for [2-chloro-4-(10-ethyl-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl)phenyl] 4-chlorobenzenesulfonate is CCN1C2=C(C(=O)CC(C)(C)C2)C(c2ccc(OS(=O)(=O)c3ccc(Cl)cc3)c(Cl)c2)C2=C1CC(C)(C)CC2=O.

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

The InChIKey is WSJSKMXEORZNCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33Cl2NO5S/c1-6-34-22-14-30(2,3)16-24(35)28(22)27(29-23(34)15-31(4,5)17-25(29)36)18-7-12-26(21(33)13-18)39-40(37,38)20-10-8-19(32)9-11-20/h7-13,27H,6,14-17H2,1-5H3.

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

[2-chloro-4-(10-ethyl-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl)phenyl] 4-chlorobenzenesulfonate has a molecular weight of 602.58 g/mol, XLogP of 7.47, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-chloro-4-(10-ethyl-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl)phenyl] 4-chlorobenzenesulfonate is sourced from PubChem (CID 126076039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).