2-[9-[4-(benzenesulfonyloxy)-3-ethoxyphenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetic acid

C29H29NO8S — CID 126087089

About 2-[9-[4-(benzenesulfonyloxy)-3-ethoxyphenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetic acid

2-[9-[4-(benzenesulfonyloxy)-3-ethoxyphenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetic acid (PubChem CID 126087089) has the molecular formula C29H29NO8S and a molecular weight of 551.62 g/mol. Its IUPAC name is 2-[9-[4-(benzenesulfonyloxy)-3-ethoxyphenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[9-[4-(benzenesulfonyloxy)-3-ethoxyphenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetic acid
• PubChem CID: 126087089
• Molecular Formula: C29H29NO8S
• Molecular Weight: 551.62 g/mol
• Exact Mass: 551.16
• IUPAC Name: 2-[9-[4-(benzenesulfonyloxy)-3-ethoxyphenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetic acid
• SMILES: CCOc1cc(C2C3=C(CCCC3=O)N(CC(=O)O)C3=C2C(=O)CCC3)ccc1OS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C29H29NO8S/c1-2-37-25-16-18(14-15-24(25)38-39(35,36)19-8-4-3-5-9-19)27-28-20(10-6-12-22(28)31)30(17-26(33)34)21-11-7-13-23(32)29(21)27/h3-5,8-9,14-16,27H,2,6-7,10-13,17H2,1H3,(H,33,34)
• InChIKey: NYDXEMBMSUYFLA-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 127.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.62
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[9-[4-(benzenesulfonyloxy)-3-ethoxyphenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetic acid (CID 126087089) is 2-[9-[4-(benzenesulfonyloxy)-3-ethoxyphenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetic acid.

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

The canonical SMILES for 2-[9-[4-(benzenesulfonyloxy)-3-ethoxyphenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetic acid is CCOc1cc(C2C3=C(CCCC3=O)N(CC(=O)O)C3=C2C(=O)CCC3)ccc1OS(=O)(=O)c1ccccc1.

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

The InChIKey is NYDXEMBMSUYFLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29NO8S/c1-2-37-25-16-18(14-15-24(25)38-39(35,36)19-8-4-3-5-9-19)27-28-20(10-6-12-22(28)31)30(17-26(33)34)21-11-7-13-23(32)29(21)27/h3-5,8-9,14-16,27H,2,6-7,10-13,17H2,1H3,(H,33,34).

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

2-[9-[4-(benzenesulfonyloxy)-3-ethoxyphenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetic acid has a molecular weight of 551.62 g/mol, XLogP of 4.35, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[9-[4-(benzenesulfonyloxy)-3-ethoxyphenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetic acid is sourced from PubChem (CID 126087089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).