methyl 2-[3-[3-[dihydroxy(trifluoromethyl)-λ4-sulfanyl]oxy-4-methoxyphenyl]phenyl]acetate

C17H17F3O6S — CID 59219009

IUPACmethyl 2-[3-[3-[dihydroxy(trifluoromethyl)-λ4-sulfanyl]oxy-4-methoxyphenyl]phenyl]acetate
SMILESCOC(=O)Cc1cccc(-c2ccc(OC)c(OS(O)(O)C(F)(F)F)c2)c1
InChIInChI=1S/C17H17F3O6S/c1-24-14-7-6-13(10-15(14)26-27(22,23)17(18,19)20)12-5-3-4-11(8-12)9-16(21)25-2/h3-8,10,22-23H,9H2,1-2H3
InChIKeyDKFASTJGNBFVEB-UHFFFAOYSA-N
MW406.38 g/mol
LogP4.64
Rot. Bonds6

About methyl 2-[3-[3-[dihydroxy(trifluoromethyl)-λ4-sulfanyl]oxy-4-methoxyphenyl]phenyl]acetate

methyl 2-[3-[3-[dihydroxy(trifluoromethyl)-λ4-sulfanyl]oxy-4-methoxyphenyl]phenyl]acetate (PubChem CID 59219009) has the molecular formula C17H17F3O6S and a molecular weight of 406.38 g/mol. Its IUPAC name is methyl 2-[3-[3-[dihydroxy(trifluoromethyl)-λ4-sulfanyl]oxy-4-methoxyphenyl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[3-[dihydroxy(trifluoromethyl)-λ4-sulfanyl]oxy-4-methoxyphenyl]phenyl]acetate
PubChem CID59219009
Molecular FormulaC17H17F3O6S
Molecular Weight406.38 g/mol
Exact Mass406.07
IUPAC Namemethyl 2-[3-[3-[dihydroxy(trifluoromethyl)-λ4-sulfanyl]oxy-4-methoxyphenyl]phenyl]acetate
SMILESCOC(=O)Cc1cccc(-c2ccc(OC)c(OS(O)(O)C(F)(F)F)c2)c1
InChIInChI=1S/C17H17F3O6S/c1-24-14-7-6-13(10-15(14)26-27(22,23)17(18,19)20)12-5-3-4-11(8-12)9-16(21)25-2/h3-8,10,22-23H,9H2,1-2H3
InChIKeyDKFASTJGNBFVEB-UHFFFAOYSA-N
XLogP4.64
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.38
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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methyl 2-[3-(trifluoromethyl)phenyl]acetate;molecular nitrogen
CID 175534080
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methyl 3-[3-[4-(trifluoromethyl)phenyl]phenyl]propanoate
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methyl 2-[2-methoxy-5-(trifluoromethoxy)phenyl]acetate
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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[3-[dihydroxy(trifluoromethyl)-λ4-sulfanyl]oxy-4-methoxyphenyl]phenyl]acetate?
The IUPAC name of methyl 2-[3-[3-[dihydroxy(trifluoromethyl)-λ4-sulfanyl]oxy-4-methoxyphenyl]phenyl]acetate (CID 59219009) is methyl 2-[3-[3-[dihydroxy(trifluoromethyl)-λ4-sulfanyl]oxy-4-methoxyphenyl]phenyl]acetate.
What is the SMILES notation for methyl 2-[3-[3-[dihydroxy(trifluoromethyl)-λ4-sulfanyl]oxy-4-methoxyphenyl]phenyl]acetate?
The canonical SMILES for methyl 2-[3-[3-[dihydroxy(trifluoromethyl)-λ4-sulfanyl]oxy-4-methoxyphenyl]phenyl]acetate is COC(=O)Cc1cccc(-c2ccc(OC)c(OS(O)(O)C(F)(F)F)c2)c1.
What is the InChIKey of methyl 2-[3-[3-[dihydroxy(trifluoromethyl)-λ4-sulfanyl]oxy-4-methoxyphenyl]phenyl]acetate?
The InChIKey is DKFASTJGNBFVEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3O6S/c1-24-14-7-6-13(10-15(14)26-27(22,23)17(18,19)20)12-5-3-4-11(8-12)9-16(21)25-2/h3-8,10,22-23H,9H2,1-2H3.
What are the key properties of methyl 2-[3-[3-[dihydroxy(trifluoromethyl)-λ4-sulfanyl]oxy-4-methoxyphenyl]phenyl]acetate?
methyl 2-[3-[3-[dihydroxy(trifluoromethyl)-λ4-sulfanyl]oxy-4-methoxyphenyl]phenyl]acetate has a molecular weight of 406.38 g/mol, XLogP of 4.64, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[3-[dihydroxy(trifluoromethyl)-λ4-sulfanyl]oxy-4-methoxyphenyl]phenyl]acetate is sourced from PubChem (CID 59219009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).