3-[9-[4-(benzenesulfonyloxy)-3-chlorophenyl]-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]propanoic acid

C32H34ClNO7S — CID 126074356

About 3-[9-[4-(benzenesulfonyloxy)-3-chlorophenyl]-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]propanoic acid

3-[9-[4-(benzenesulfonyloxy)-3-chlorophenyl]-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]propanoic acid (PubChem CID 126074356) has the molecular formula C32H34ClNO7S and a molecular weight of 612.14 g/mol. Its IUPAC name is 3-[9-[4-(benzenesulfonyloxy)-3-chlorophenyl]-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[9-[4-(benzenesulfonyloxy)-3-chlorophenyl]-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]propanoic acid
• PubChem CID: 126074356
• Molecular Formula: C32H34ClNO7S
• Molecular Weight: 612.14 g/mol
• Exact Mass: 611.17
• IUPAC Name: 3-[9-[4-(benzenesulfonyloxy)-3-chlorophenyl]-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]propanoic acid
• SMILES: CC1(C)CC(=O)C2=C(C1)N(CCC(=O)O)C1=C(C(=O)CC(C)(C)C1)C2c1ccc(OS(=O)(=O)c2ccccc2)c(Cl)c1
• InChI: InChI=1S/C32H34ClNO7S/c1-31(2)15-22-29(24(35)17-31)28(30-23(34(22)13-12-27(37)38)16-32(3,4)18-25(30)36)19-10-11-26(21(33)14-19)41-42(39,40)20-8-6-5-7-9-20/h5-11,14,28H,12-13,15-18H2,1-4H3,(H,37,38)
• InChIKey: FDTGRCSRNORIDZ-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 118.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.14
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[9-[4-(benzenesulfonyloxy)-3-chlorophenyl]-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]propanoic acid?

The IUPAC name of 3-[9-[4-(benzenesulfonyloxy)-3-chlorophenyl]-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]propanoic acid (CID 126074356) is 3-[9-[4-(benzenesulfonyloxy)-3-chlorophenyl]-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]propanoic acid.

What is the SMILES notation for 3-[9-[4-(benzenesulfonyloxy)-3-chlorophenyl]-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]propanoic acid?

The canonical SMILES for 3-[9-[4-(benzenesulfonyloxy)-3-chlorophenyl]-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]propanoic acid is CC1(C)CC(=O)C2=C(C1)N(CCC(=O)O)C1=C(C(=O)CC(C)(C)C1)C2c1ccc(OS(=O)(=O)c2ccccc2)c(Cl)c1.

What is the InChIKey of 3-[9-[4-(benzenesulfonyloxy)-3-chlorophenyl]-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]propanoic acid?

The InChIKey is FDTGRCSRNORIDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34ClNO7S/c1-31(2)15-22-29(24(35)17-31)28(30-23(34(22)13-12-27(37)38)16-32(3,4)18-25(30)36)19-10-11-26(21(33)14-19)41-42(39,40)20-8-6-5-7-9-20/h5-11,14,28H,12-13,15-18H2,1-4H3,(H,37,38).

What are the key properties of 3-[9-[4-(benzenesulfonyloxy)-3-chlorophenyl]-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]propanoic acid?

3-[9-[4-(benzenesulfonyloxy)-3-chlorophenyl]-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]propanoic acid has a molecular weight of 612.14 g/mol, XLogP of 6.27, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[9-[4-(benzenesulfonyloxy)-3-chlorophenyl]-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]propanoic acid is sourced from PubChem (CID 126074356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).