methyl 4-methyl-2-[7-(3-methylphenyl)-5-(trifluoromethyl)-2,3-dihydro-1-benzofuran-2-yl]benzenesulfonate

C24H21F3O4S — CID 91055829

About methyl 4-methyl-2-[7-(3-methylphenyl)-5-(trifluoromethyl)-2,3-dihydro-1-benzofuran-2-yl]benzenesulfonate

methyl 4-methyl-2-[7-(3-methylphenyl)-5-(trifluoromethyl)-2,3-dihydro-1-benzofuran-2-yl]benzenesulfonate (PubChem CID 91055829) has the molecular formula C24H21F3O4S and a molecular weight of 462.49 g/mol. Its IUPAC name is methyl 4-methyl-2-[7-(3-methylphenyl)-5-(trifluoromethyl)-2,3-dihydro-1-benzofuran-2-yl]benzenesulfonate.

Molecular Properties

• Compound Name: methyl 4-methyl-2-[7-(3-methylphenyl)-5-(trifluoromethyl)-2,3-dihydro-1-benzofuran-2-yl]benzenesulfonate
• PubChem CID: 91055829
• Molecular Formula: C24H21F3O4S
• Molecular Weight: 462.49 g/mol
• Exact Mass: 462.11
• IUPAC Name: methyl 4-methyl-2-[7-(3-methylphenyl)-5-(trifluoromethyl)-2,3-dihydro-1-benzofuran-2-yl]benzenesulfonate
• SMILES: COS(=O)(=O)c1ccc(C)cc1C1Cc2cc(C(F)(F)F)cc(-c3cccc(C)c3)c2O1
• InChI: InChI=1S/C24H21F3O4S/c1-14-5-4-6-16(9-14)19-13-18(24(25,26)27)11-17-12-21(31-23(17)19)20-10-15(2)7-8-22(20)32(28,29)30-3/h4-11,13,21H,12H2,1-3H3
• InChIKey: SZOQKEZWTONVJN-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.49
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-2-[7-(3-methylphenyl)-5-(trifluoromethyl)-2,3-dihydro-1-benzofuran-2-yl]benzenesulfonate?

The IUPAC name of methyl 4-methyl-2-[7-(3-methylphenyl)-5-(trifluoromethyl)-2,3-dihydro-1-benzofuran-2-yl]benzenesulfonate (CID 91055829) is methyl 4-methyl-2-[7-(3-methylphenyl)-5-(trifluoromethyl)-2,3-dihydro-1-benzofuran-2-yl]benzenesulfonate.

What is the SMILES notation for methyl 4-methyl-2-[7-(3-methylphenyl)-5-(trifluoromethyl)-2,3-dihydro-1-benzofuran-2-yl]benzenesulfonate?

The canonical SMILES for methyl 4-methyl-2-[7-(3-methylphenyl)-5-(trifluoromethyl)-2,3-dihydro-1-benzofuran-2-yl]benzenesulfonate is COS(=O)(=O)c1ccc(C)cc1C1Cc2cc(C(F)(F)F)cc(-c3cccc(C)c3)c2O1.

What is the InChIKey of methyl 4-methyl-2-[7-(3-methylphenyl)-5-(trifluoromethyl)-2,3-dihydro-1-benzofuran-2-yl]benzenesulfonate?

The InChIKey is SZOQKEZWTONVJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3O4S/c1-14-5-4-6-16(9-14)19-13-18(24(25,26)27)11-17-12-21(31-23(17)19)20-10-15(2)7-8-22(20)32(28,29)30-3/h4-11,13,21H,12H2,1-3H3.

What are the key properties of methyl 4-methyl-2-[7-(3-methylphenyl)-5-(trifluoromethyl)-2,3-dihydro-1-benzofuran-2-yl]benzenesulfonate?

methyl 4-methyl-2-[7-(3-methylphenyl)-5-(trifluoromethyl)-2,3-dihydro-1-benzofuran-2-yl]benzenesulfonate has a molecular weight of 462.49 g/mol, XLogP of 6.00, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-methyl-2-[7-(3-methylphenyl)-5-(trifluoromethyl)-2,3-dihydro-1-benzofuran-2-yl]benzenesulfonate is sourced from PubChem (CID 91055829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).