2-[4-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]sulfonylacetic acid

C27H36O7S — CID 11249140

About 2-[4-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]sulfonylacetic acid

2-[4-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]sulfonylacetic acid (PubChem CID 11249140) has the molecular formula C27H36O7S and a molecular weight of 504.65 g/mol. Its IUPAC name is 2-[4-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]sulfonylacetic acid.

Molecular Properties

• Compound Name: 2-[4-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]sulfonylacetic acid
• PubChem CID: 11249140
• Molecular Formula: C27H36O7S
• Molecular Weight: 504.65 g/mol
• Exact Mass: 504.22
• IUPAC Name: 2-[4-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]sulfonylacetic acid
• SMILES: CCC(CC)(c1ccc(OCC(=O)C(C)(C)C)c(C)c1)c1ccc(OS(=O)(=O)CC(=O)O)c(C)c1
• InChI: InChI=1S/C27H36O7S/c1-8-27(9-2,20-10-12-22(18(3)14-20)33-16-24(28)26(5,6)7)21-11-13-23(19(4)15-21)34-35(31,32)17-25(29)30/h10-15H,8-9,16-17H2,1-7H3,(H,29,30)
• InChIKey: IGDUNKFXUJGYLF-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 106.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.65
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]sulfonylacetic acid?

The IUPAC name of 2-[4-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]sulfonylacetic acid (CID 11249140) is 2-[4-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]sulfonylacetic acid.

What is the SMILES notation for 2-[4-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]sulfonylacetic acid?

The canonical SMILES for 2-[4-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]sulfonylacetic acid is CCC(CC)(c1ccc(OCC(=O)C(C)(C)C)c(C)c1)c1ccc(OS(=O)(=O)CC(=O)O)c(C)c1.

What is the InChIKey of 2-[4-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]sulfonylacetic acid?

The InChIKey is IGDUNKFXUJGYLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36O7S/c1-8-27(9-2,20-10-12-22(18(3)14-20)33-16-24(28)26(5,6)7)21-11-13-23(19(4)15-21)34-35(31,32)17-25(29)30/h10-15H,8-9,16-17H2,1-7H3,(H,29,30).

What are the key properties of 2-[4-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]sulfonylacetic acid?

2-[4-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]sulfonylacetic acid has a molecular weight of 504.65 g/mol, XLogP of 5.20, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]sulfonylacetic acid is sourced from PubChem (CID 11249140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).