methyl 2-(4-fluorophenoxy)-2-[4-(4-methylsulfonylphenoxy)phenyl]acetate

C22H19FO6S — CID 12531880

IUPACmethyl 2-(4-fluorophenoxy)-2-[4-(4-methylsulfonylphenoxy)phenyl]acetate
SMILESCOC(=O)C(Oc1ccc(F)cc1)c1ccc(Oc2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C22H19FO6S/c1-27-22(24)21(29-19-9-5-16(23)6-10-19)15-3-7-17(8-4-15)28-18-11-13-20(14-12-18)30(2,25)26/h3-14,21H,1-2H3
InChIKeyDMEQMTJESXYXBX-UHFFFAOYSA-N
MW430.45 g/mol
LogP4.31
Rot. Bonds7

About methyl 2-(4-fluorophenoxy)-2-[4-(4-methylsulfonylphenoxy)phenyl]acetate

methyl 2-(4-fluorophenoxy)-2-[4-(4-methylsulfonylphenoxy)phenyl]acetate (PubChem CID 12531880) has the molecular formula C22H19FO6S and a molecular weight of 430.45 g/mol. Its IUPAC name is methyl 2-(4-fluorophenoxy)-2-[4-(4-methylsulfonylphenoxy)phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-(4-fluorophenoxy)-2-[4-(4-methylsulfonylphenoxy)phenyl]acetate
PubChem CID12531880
Molecular FormulaC22H19FO6S
Molecular Weight430.45 g/mol
Exact Mass430.09
IUPAC Namemethyl 2-(4-fluorophenoxy)-2-[4-(4-methylsulfonylphenoxy)phenyl]acetate
SMILESCOC(=O)C(Oc1ccc(F)cc1)c1ccc(Oc2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C22H19FO6S/c1-27-22(24)21(29-19-9-5-16(23)6-10-19)15-3-7-17(8-4-15)28-18-11-13-20(14-12-18)30(2,25)26/h3-14,21H,1-2H3
InChIKeyDMEQMTJESXYXBX-UHFFFAOYSA-N
XLogP4.31
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.45
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-fluorophenoxy)-2-[4-(4-methylsulfonylphenoxy)phenyl]acetate?
The IUPAC name of methyl 2-(4-fluorophenoxy)-2-[4-(4-methylsulfonylphenoxy)phenyl]acetate (CID 12531880) is methyl 2-(4-fluorophenoxy)-2-[4-(4-methylsulfonylphenoxy)phenyl]acetate.
What is the SMILES notation for methyl 2-(4-fluorophenoxy)-2-[4-(4-methylsulfonylphenoxy)phenyl]acetate?
The canonical SMILES for methyl 2-(4-fluorophenoxy)-2-[4-(4-methylsulfonylphenoxy)phenyl]acetate is COC(=O)C(Oc1ccc(F)cc1)c1ccc(Oc2ccc(S(C)(=O)=O)cc2)cc1.
What is the InChIKey of methyl 2-(4-fluorophenoxy)-2-[4-(4-methylsulfonylphenoxy)phenyl]acetate?
The InChIKey is DMEQMTJESXYXBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FO6S/c1-27-22(24)21(29-19-9-5-16(23)6-10-19)15-3-7-17(8-4-15)28-18-11-13-20(14-12-18)30(2,25)26/h3-14,21H,1-2H3.
What are the key properties of methyl 2-(4-fluorophenoxy)-2-[4-(4-methylsulfonylphenoxy)phenyl]acetate?
methyl 2-(4-fluorophenoxy)-2-[4-(4-methylsulfonylphenoxy)phenyl]acetate has a molecular weight of 430.45 g/mol, XLogP of 4.31, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-fluorophenoxy)-2-[4-(4-methylsulfonylphenoxy)phenyl]acetate is sourced from PubChem (CID 12531880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).