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

C24H24F6O7S — CID 90097046

IUPACmethyl 2-[2-(3,4-dihydro-2H-chromen-6-yl)-6-(trifluoromethyl)-3-(trifluoromethylsulfonyloxy)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCOC(=O)C(OC(C)(C)C)c1c(C(F)(F)F)ccc(OS(=O)(=O)C(F)(F)F)c1-c1ccc2c(c1)CCCO2
InChIInChI=1S/C24H24F6O7S/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/h7-10,12,20H,5-6,11H2,1-4H3
InChIKeyPPYMPHXIWXESMY-UHFFFAOYSA-N
MW570.50 g/mol
LogP5.95
Rot. Bonds6

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

methyl 2-[2-(3,4-dihydro-2H-chromen-6-yl)-6-(trifluoromethyl)-3-(trifluoromethylsulfonyloxy)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 90097046) has the molecular formula C24H24F6O7S and a molecular weight of 570.50 g/mol. Its IUPAC name is 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 Namemethyl 2-[2-(3,4-dihydro-2H-chromen-6-yl)-6-(trifluoromethyl)-3-(trifluoromethylsulfonyloxy)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate
PubChem CID90097046
Molecular FormulaC24H24F6O7S
Molecular Weight570.50 g/mol
Exact Mass570.11
IUPAC Namemethyl 2-[2-(3,4-dihydro-2H-chromen-6-yl)-6-(trifluoromethyl)-3-(trifluoromethylsulfonyloxy)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCOC(=O)C(OC(C)(C)C)c1c(C(F)(F)F)ccc(OS(=O)(=O)C(F)(F)F)c1-c1ccc2c(c1)CCCO2
InChIInChI=1S/C24H24F6O7S/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/h7-10,12,20H,5-6,11H2,1-4H3
InChIKeyPPYMPHXIWXESMY-UHFFFAOYSA-N
XLogP5.95
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.50
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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 methyl 2-[2-(3,4-dihydro-2H-chromen-6-yl)-6-(trifluoromethyl)-3-(trifluoromethylsulfonyloxy)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 90097046) is 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 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 methyl 2-[2-(3,4-dihydro-2H-chromen-6-yl)-6-(trifluoromethyl)-3-(trifluoromethylsulfonyloxy)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate is 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 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 PPYMPHXIWXESMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F6O7S/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/h7-10,12,20H,5-6,11H2,1-4H3.
What are the key properties of methyl 2-[2-(3,4-dihydro-2H-chromen-6-yl)-6-(trifluoromethyl)-3-(trifluoromethylsulfonyloxy)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate?
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 570.50 g/mol, XLogP of 5.95, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 90097046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).