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

C33H35Br2NO7S — CID 126073678

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

3-[9-[3,5-dibromo-2-(4-methylphenyl)sulfonyloxyphenyl]-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]propanoic acid (PubChem CID 126073678) has the molecular formula C33H35Br2NO7S and a molecular weight of 749.52 g/mol. Its IUPAC name is 3-[9-[3,5-dibromo-2-(4-methylphenyl)sulfonyloxyphenyl]-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-[3,5-dibromo-2-(4-methylphenyl)sulfonyloxyphenyl]-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]propanoic acid
• PubChem CID: 126073678
• Molecular Formula: C33H35Br2NO7S
• Molecular Weight: 749.52 g/mol
• Exact Mass: 747.05
• IUPAC Name: 3-[9-[3,5-dibromo-2-(4-methylphenyl)sulfonyloxyphenyl]-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]propanoic acid
• SMILES: Cc1ccc(S(=O)(=O)Oc2c(Br)cc(Br)cc2C2C3=C(CC(C)(C)CC3=O)N(CCC(=O)O)C3=C2C(=O)CC(C)(C)C3)cc1
• InChI: InChI=1S/C33H35Br2NO7S/c1-18-6-8-20(9-7-18)44(41,42)43-31-21(12-19(34)13-22(31)35)28-29-23(14-32(2,3)16-25(29)37)36(11-10-27(39)40)24-15-33(4,5)17-26(38)30(24)28/h6-9,12-13,28H,10-11,14-17H2,1-5H3,(H,39,40)
• InChIKey: QBQJLARSWHOXBS-UHFFFAOYSA-N
• XLogP: 7.45
• TPSA: 118.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	749.52
LogP ≤ 5	7.45
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-[3,5-dibromo-2-(4-methylphenyl)sulfonyloxyphenyl]-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-[3,5-dibromo-2-(4-methylphenyl)sulfonyloxyphenyl]-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]propanoic acid (CID 126073678) is 3-[9-[3,5-dibromo-2-(4-methylphenyl)sulfonyloxyphenyl]-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-[3,5-dibromo-2-(4-methylphenyl)sulfonyloxyphenyl]-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-[3,5-dibromo-2-(4-methylphenyl)sulfonyloxyphenyl]-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]propanoic acid is Cc1ccc(S(=O)(=O)Oc2c(Br)cc(Br)cc2C2C3=C(CC(C)(C)CC3=O)N(CCC(=O)O)C3=C2C(=O)CC(C)(C)C3)cc1.

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

The InChIKey is QBQJLARSWHOXBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35Br2NO7S/c1-18-6-8-20(9-7-18)44(41,42)43-31-21(12-19(34)13-22(31)35)28-29-23(14-32(2,3)16-25(29)37)36(11-10-27(39)40)24-15-33(4,5)17-26(38)30(24)28/h6-9,12-13,28H,10-11,14-17H2,1-5H3,(H,39,40).

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

3-[9-[3,5-dibromo-2-(4-methylphenyl)sulfonyloxyphenyl]-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]propanoic acid has a molecular weight of 749.52 g/mol, XLogP of 7.45, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[9-[3,5-dibromo-2-(4-methylphenyl)sulfonyloxyphenyl]-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]propanoic acid is sourced from PubChem (CID 126073678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).