[5-(2,4-difluorophenoxy)-6-(4-methylsulfonylphenyl)-4-oxopyran-2-yl]methyl acetate

C21H16F2O7S — CID 90685029

IUPAC[5-(2,4-difluorophenoxy)-6-(4-methylsulfonylphenyl)-4-oxopyran-2-yl]methyl acetate
SMILESCC(=O)OCc1cc(=O)c(Oc2ccc(F)cc2F)c(-c2ccc(S(C)(=O)=O)cc2)o1
InChIInChI=1S/C21H16F2O7S/c1-12(24)28-11-15-10-18(25)21(30-19-8-5-14(22)9-17(19)23)20(29-15)13-3-6-16(7-4-13)31(2,26)27/h3-10H,11H2,1-2H3
InChIKeyHDTJKCFXYMUHAK-UHFFFAOYSA-N
MW450.42 g/mol
LogP3.84
Rot. Bonds6

About [5-(2,4-difluorophenoxy)-6-(4-methylsulfonylphenyl)-4-oxopyran-2-yl]methyl acetate

[5-(2,4-difluorophenoxy)-6-(4-methylsulfonylphenyl)-4-oxopyran-2-yl]methyl acetate (PubChem CID 90685029) has the molecular formula C21H16F2O7S and a molecular weight of 450.42 g/mol. Its IUPAC name is [5-(2,4-difluorophenoxy)-6-(4-methylsulfonylphenyl)-4-oxopyran-2-yl]methyl acetate.

Molecular Properties

Compound Name[5-(2,4-difluorophenoxy)-6-(4-methylsulfonylphenyl)-4-oxopyran-2-yl]methyl acetate
PubChem CID90685029
Molecular FormulaC21H16F2O7S
Molecular Weight450.42 g/mol
Exact Mass450.06
IUPAC Name[5-(2,4-difluorophenoxy)-6-(4-methylsulfonylphenyl)-4-oxopyran-2-yl]methyl acetate
SMILESCC(=O)OCc1cc(=O)c(Oc2ccc(F)cc2F)c(-c2ccc(S(C)(=O)=O)cc2)o1
InChIInChI=1S/C21H16F2O7S/c1-12(24)28-11-15-10-18(25)21(30-19-8-5-14(22)9-17(19)23)20(29-15)13-3-6-16(7-4-13)31(2,26)27/h3-10H,11H2,1-2H3
InChIKeyHDTJKCFXYMUHAK-UHFFFAOYSA-N
XLogP3.84
TPSA99.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.42
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [5-(2,4-difluorophenoxy)-6-(4-methylsulfonylphenyl)-4-oxopyran-2-yl]methyl acetate?
The IUPAC name of [5-(2,4-difluorophenoxy)-6-(4-methylsulfonylphenyl)-4-oxopyran-2-yl]methyl acetate (CID 90685029) is [5-(2,4-difluorophenoxy)-6-(4-methylsulfonylphenyl)-4-oxopyran-2-yl]methyl acetate.
What is the SMILES notation for [5-(2,4-difluorophenoxy)-6-(4-methylsulfonylphenyl)-4-oxopyran-2-yl]methyl acetate?
The canonical SMILES for [5-(2,4-difluorophenoxy)-6-(4-methylsulfonylphenyl)-4-oxopyran-2-yl]methyl acetate is CC(=O)OCc1cc(=O)c(Oc2ccc(F)cc2F)c(-c2ccc(S(C)(=O)=O)cc2)o1.
What is the InChIKey of [5-(2,4-difluorophenoxy)-6-(4-methylsulfonylphenyl)-4-oxopyran-2-yl]methyl acetate?
The InChIKey is HDTJKCFXYMUHAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F2O7S/c1-12(24)28-11-15-10-18(25)21(30-19-8-5-14(22)9-17(19)23)20(29-15)13-3-6-16(7-4-13)31(2,26)27/h3-10H,11H2,1-2H3.
What are the key properties of [5-(2,4-difluorophenoxy)-6-(4-methylsulfonylphenyl)-4-oxopyran-2-yl]methyl acetate?
[5-(2,4-difluorophenoxy)-6-(4-methylsulfonylphenyl)-4-oxopyran-2-yl]methyl acetate has a molecular weight of 450.42 g/mol, XLogP of 3.84, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2,4-difluorophenoxy)-6-(4-methylsulfonylphenyl)-4-oxopyran-2-yl]methyl acetate is sourced from PubChem (CID 90685029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).