ethane;methyl 2-[2-(3,4-dihydro-2H-chromen-6-yl)-6-(trifluoromethyl)-3-(trifluoromethylsulfonyloxy)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate

C26H30F6O7S — CID 144603737

About ethane;methyl 2-[2-(3,4-dihydro-2H-chromen-6-yl)-6-(trifluoromethyl)-3-(trifluoromethylsulfonyloxy)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate

ethane;methyl 2-[2-(3,4-dihydro-2H-chromen-6-yl)-6-(trifluoromethyl)-3-(trifluoromethylsulfonyloxy)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 144603737) has the molecular formula C26H30F6O7S and a molecular weight of 600.57 g/mol. Its IUPAC name is ethane;methyl 2-[2-(3,4-dihydro-2H-chromen-6-yl)-6-(trifluoromethyl)-3-(trifluoromethylsulfonyloxy)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

• Compound Name: ethane;methyl 2-[2-(3,4-dihydro-2H-chromen-6-yl)-6-(trifluoromethyl)-3-(trifluoromethylsulfonyloxy)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate
• PubChem CID: 144603737
• Molecular Formula: C26H30F6O7S
• Molecular Weight: 600.57 g/mol
• Exact Mass: 600.16
• IUPAC Name: ethane;methyl 2-[2-(3,4-dihydro-2H-chromen-6-yl)-6-(trifluoromethyl)-3-(trifluoromethylsulfonyloxy)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate
• SMILES: CC.COC(=O)C(OC(C)(C)C)c1c(C(F)(F)F)ccc(OS(=O)(=O)C(F)(F)F)c1-c1ccc2c(c1)CCCO2
• InChI: InChI=1S/C24H24F6O7S.C2H6/c1-22(2,3)36-20(21(31)34-4)19-15(23(25,26)27)8-10-17(37-38(32,33)24(28,29)30)18(19)14-7-9-16-13(12-14)6-5-11-35-16;1-2/h7-10,12,20H,5-6,11H2,1-4H3;1-2H3
• InChIKey: YXECLIPBWWQBQF-UHFFFAOYSA-N
• XLogP: 6.98
• TPSA: 88.13 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.57
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 2-[2-(3,4-dihydro-2H-chromen-6-yl)-6-(trifluoromethyl)-3-(trifluoromethylsulfonyloxy)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The IUPAC name of ethane;methyl 2-[2-(3,4-dihydro-2H-chromen-6-yl)-6-(trifluoromethyl)-3-(trifluoromethylsulfonyloxy)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 144603737) is ethane;methyl 2-[2-(3,4-dihydro-2H-chromen-6-yl)-6-(trifluoromethyl)-3-(trifluoromethylsulfonyloxy)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate.

What is the SMILES notation for ethane;methyl 2-[2-(3,4-dihydro-2H-chromen-6-yl)-6-(trifluoromethyl)-3-(trifluoromethylsulfonyloxy)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The canonical SMILES for ethane;methyl 2-[2-(3,4-dihydro-2H-chromen-6-yl)-6-(trifluoromethyl)-3-(trifluoromethylsulfonyloxy)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate is CC.COC(=O)C(OC(C)(C)C)c1c(C(F)(F)F)ccc(OS(=O)(=O)C(F)(F)F)c1-c1ccc2c(c1)CCCO2.

What is the InChIKey of ethane;methyl 2-[2-(3,4-dihydro-2H-chromen-6-yl)-6-(trifluoromethyl)-3-(trifluoromethylsulfonyloxy)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The InChIKey is YXECLIPBWWQBQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F6O7S.C2H6/c1-22(2,3)36-20(21(31)34-4)19-15(23(25,26)27)8-10-17(37-38(32,33)24(28,29)30)18(19)14-7-9-16-13(12-14)6-5-11-35-16;1-2/h7-10,12,20H,5-6,11H2,1-4H3;1-2H3.

What are the key properties of ethane;methyl 2-[2-(3,4-dihydro-2H-chromen-6-yl)-6-(trifluoromethyl)-3-(trifluoromethylsulfonyloxy)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate?

ethane;methyl 2-[2-(3,4-dihydro-2H-chromen-6-yl)-6-(trifluoromethyl)-3-(trifluoromethylsulfonyloxy)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 600.57 g/mol, XLogP of 6.98, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;methyl 2-[2-(3,4-dihydro-2H-chromen-6-yl)-6-(trifluoromethyl)-3-(trifluoromethylsulfonyloxy)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 144603737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).