2-[9-[4-(4-chlorophenyl)sulfonyloxy-3-iodo-5-methoxyphenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetic acid

C28H25ClINO8S — CID 126077306

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

2-[9-[4-(4-chlorophenyl)sulfonyloxy-3-iodo-5-methoxyphenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetic acid (PubChem CID 126077306) has the molecular formula C28H25ClINO8S and a molecular weight of 697.93 g/mol. Its IUPAC name is 2-[9-[4-(4-chlorophenyl)sulfonyloxy-3-iodo-5-methoxyphenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[9-[4-(4-chlorophenyl)sulfonyloxy-3-iodo-5-methoxyphenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetic acid
• PubChem CID: 126077306
• Molecular Formula: C28H25ClINO8S
• Molecular Weight: 697.93 g/mol
• Exact Mass: 697.00
• IUPAC Name: 2-[9-[4-(4-chlorophenyl)sulfonyloxy-3-iodo-5-methoxyphenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetic acid
• SMILES: COc1cc(C2C3=C(CCCC3=O)N(CC(=O)O)C3=C2C(=O)CCC3)cc(I)c1OS(=O)(=O)c1ccc(Cl)cc1
• InChI: InChI=1S/C28H25ClINO8S/c1-38-23-13-15(12-18(30)28(23)39-40(36,37)17-10-8-16(29)9-11-17)25-26-19(4-2-6-21(26)32)31(14-24(34)35)20-5-3-7-22(33)27(20)25/h8-13,25H,2-7,14H2,1H3,(H,34,35)
• InChIKey: HLHLXWPELZQTST-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 127.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.93
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[9-[4-(4-chlorophenyl)sulfonyloxy-3-iodo-5-methoxyphenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetic acid (CID 126077306) is 2-[9-[4-(4-chlorophenyl)sulfonyloxy-3-iodo-5-methoxyphenyl]-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-(4-chlorophenyl)sulfonyloxy-3-iodo-5-methoxyphenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetic acid?

The canonical SMILES for 2-[9-[4-(4-chlorophenyl)sulfonyloxy-3-iodo-5-methoxyphenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetic acid is COc1cc(C2C3=C(CCCC3=O)N(CC(=O)O)C3=C2C(=O)CCC3)cc(I)c1OS(=O)(=O)c1ccc(Cl)cc1.

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

The InChIKey is HLHLXWPELZQTST-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClINO8S/c1-38-23-13-15(12-18(30)28(23)39-40(36,37)17-10-8-16(29)9-11-17)25-26-19(4-2-6-21(26)32)31(14-24(34)35)20-5-3-7-22(33)27(20)25/h8-13,25H,2-7,14H2,1H3,(H,34,35).

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

2-[9-[4-(4-chlorophenyl)sulfonyloxy-3-iodo-5-methoxyphenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetic acid has a molecular weight of 697.93 g/mol, XLogP of 5.22, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[9-[4-(4-chlorophenyl)sulfonyloxy-3-iodo-5-methoxyphenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetic acid is sourced from PubChem (CID 126077306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).