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

C32H35NO7S — CID 126074317

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

2-[3,3,6,6-tetramethyl-9-[3-(4-methylphenyl)sulfonyloxyphenyl]-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]acetic acid (PubChem CID 126074317) has the molecular formula C32H35NO7S and a molecular weight of 577.70 g/mol. Its IUPAC name is 2-[3,3,6,6-tetramethyl-9-[3-(4-methylphenyl)sulfonyloxyphenyl]-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[3,3,6,6-tetramethyl-9-[3-(4-methylphenyl)sulfonyloxyphenyl]-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]acetic acid
• PubChem CID: 126074317
• Molecular Formula: C32H35NO7S
• Molecular Weight: 577.70 g/mol
• Exact Mass: 577.21
• IUPAC Name: 2-[3,3,6,6-tetramethyl-9-[3-(4-methylphenyl)sulfonyloxyphenyl]-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]acetic acid
• SMILES: Cc1ccc(S(=O)(=O)Oc2cccc(C3C4=C(CC(C)(C)CC4=O)N(CC(=O)O)C4=C3C(=O)CC(C)(C)C4)c2)cc1
• InChI: InChI=1S/C32H35NO7S/c1-19-9-11-22(12-10-19)41(38,39)40-21-8-6-7-20(13-21)28-29-23(14-31(2,3)16-25(29)34)33(18-27(36)37)24-15-32(4,5)17-26(35)30(24)28/h6-13,28H,14-18H2,1-5H3,(H,36,37)
• InChIKey: QWISBLAVILSTAE-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 118.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.70
LogP ≤ 5	5.53
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 2-[3,3,6,6-tetramethyl-9-[3-(4-methylphenyl)sulfonyloxyphenyl]-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]acetic acid?

The IUPAC name of 2-[3,3,6,6-tetramethyl-9-[3-(4-methylphenyl)sulfonyloxyphenyl]-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]acetic acid (CID 126074317) is 2-[3,3,6,6-tetramethyl-9-[3-(4-methylphenyl)sulfonyloxyphenyl]-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]acetic acid.

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

The canonical SMILES for 2-[3,3,6,6-tetramethyl-9-[3-(4-methylphenyl)sulfonyloxyphenyl]-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]acetic acid is Cc1ccc(S(=O)(=O)Oc2cccc(C3C4=C(CC(C)(C)CC4=O)N(CC(=O)O)C4=C3C(=O)CC(C)(C)C4)c2)cc1.

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

The InChIKey is QWISBLAVILSTAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35NO7S/c1-19-9-11-22(12-10-19)41(38,39)40-21-8-6-7-20(13-21)28-29-23(14-31(2,3)16-25(29)34)33(18-27(36)37)24-15-32(4,5)17-26(35)30(24)28/h6-13,28H,14-18H2,1-5H3,(H,36,37).

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

2-[3,3,6,6-tetramethyl-9-[3-(4-methylphenyl)sulfonyloxyphenyl]-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]acetic acid has a molecular weight of 577.70 g/mol, XLogP of 5.53, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,3,6,6-tetramethyl-9-[3-(4-methylphenyl)sulfonyloxyphenyl]-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]acetic acid is sourced from PubChem (CID 126074317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).