3-cyclopropyl-3-[2-[3-formyl-4-(trifluoromethylsulfonyloxy)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid

C24H23F3O7S — CID 130275802

About 3-cyclopropyl-3-[2-[3-formyl-4-(trifluoromethylsulfonyloxy)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid

3-cyclopropyl-3-[2-[3-formyl-4-(trifluoromethylsulfonyloxy)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid (PubChem CID 130275802) has the molecular formula C24H23F3O7S and a molecular weight of 512.50 g/mol. Its IUPAC name is 3-cyclopropyl-3-[2-[3-formyl-4-(trifluoromethylsulfonyloxy)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 3-cyclopropyl-3-[2-[3-formyl-4-(trifluoromethylsulfonyloxy)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
• PubChem CID: 130275802
• Molecular Formula: C24H23F3O7S
• Molecular Weight: 512.50 g/mol
• Exact Mass: 512.11
• IUPAC Name: 3-cyclopropyl-3-[2-[3-formyl-4-(trifluoromethylsulfonyloxy)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
• SMILES: CC(C(=O)O)C(c1ccc2c(c1)OC(c1ccc(OS(=O)(=O)C(F)(F)F)c(C=O)c1)CC2)C1CC1
• InChI: InChI=1S/C24H23F3O7S/c1-13(23(29)30)22(15-3-4-15)17-5-2-14-6-8-19(33-21(14)11-17)16-7-9-20(18(10-16)12-28)34-35(31,32)24(25,26)27/h2,5,7,9-13,15,19,22H,3-4,6,8H2,1H3,(H,29,30)
• InChIKey: TTXYGZSAXYFNRJ-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 106.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.50
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-3-[2-[3-formyl-4-(trifluoromethylsulfonyloxy)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid?

The IUPAC name of 3-cyclopropyl-3-[2-[3-formyl-4-(trifluoromethylsulfonyloxy)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid (CID 130275802) is 3-cyclopropyl-3-[2-[3-formyl-4-(trifluoromethylsulfonyloxy)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid.

What is the SMILES notation for 3-cyclopropyl-3-[2-[3-formyl-4-(trifluoromethylsulfonyloxy)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid?

The canonical SMILES for 3-cyclopropyl-3-[2-[3-formyl-4-(trifluoromethylsulfonyloxy)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid is CC(C(=O)O)C(c1ccc2c(c1)OC(c1ccc(OS(=O)(=O)C(F)(F)F)c(C=O)c1)CC2)C1CC1.

What is the InChIKey of 3-cyclopropyl-3-[2-[3-formyl-4-(trifluoromethylsulfonyloxy)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid?

The InChIKey is TTXYGZSAXYFNRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3O7S/c1-13(23(29)30)22(15-3-4-15)17-5-2-14-6-8-19(33-21(14)11-17)16-7-9-20(18(10-16)12-28)34-35(31,32)24(25,26)27/h2,5,7,9-13,15,19,22H,3-4,6,8H2,1H3,(H,29,30).

What are the key properties of 3-cyclopropyl-3-[2-[3-formyl-4-(trifluoromethylsulfonyloxy)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid?

3-cyclopropyl-3-[2-[3-formyl-4-(trifluoromethylsulfonyloxy)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid has a molecular weight of 512.50 g/mol, XLogP of 5.01, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclopropyl-3-[2-[3-formyl-4-(trifluoromethylsulfonyloxy)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid is sourced from PubChem (CID 130275802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).