methyl 2-[4-(4-ethylsulfonylphenoxy)-6-fluoro-3-methylnaphthalen-2-yl]acetate

C22H21FO5S — CID 59326503

IUPACmethyl 2-[4-(4-ethylsulfonylphenoxy)-6-fluoro-3-methylnaphthalen-2-yl]acetate
SMILESCCS(=O)(=O)c1ccc(Oc2c(C)c(CC(=O)OC)cc3ccc(F)cc23)cc1
InChIInChI=1S/C22H21FO5S/c1-4-29(25,26)19-9-7-18(8-10-19)28-22-14(2)16(12-21(24)27-3)11-15-5-6-17(23)13-20(15)22/h5-11,13H,4,12H2,1-3H3
InChIKeyVAHSNXWZRZRSKC-UHFFFAOYSA-N
MW416.47 g/mol
LogP4.59
Rot. Bonds6

About methyl 2-[4-(4-ethylsulfonylphenoxy)-6-fluoro-3-methylnaphthalen-2-yl]acetate

methyl 2-[4-(4-ethylsulfonylphenoxy)-6-fluoro-3-methylnaphthalen-2-yl]acetate (PubChem CID 59326503) has the molecular formula C22H21FO5S and a molecular weight of 416.47 g/mol. Its IUPAC name is methyl 2-[4-(4-ethylsulfonylphenoxy)-6-fluoro-3-methylnaphthalen-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-(4-ethylsulfonylphenoxy)-6-fluoro-3-methylnaphthalen-2-yl]acetate
PubChem CID59326503
Molecular FormulaC22H21FO5S
Molecular Weight416.47 g/mol
Exact Mass416.11
IUPAC Namemethyl 2-[4-(4-ethylsulfonylphenoxy)-6-fluoro-3-methylnaphthalen-2-yl]acetate
SMILESCCS(=O)(=O)c1ccc(Oc2c(C)c(CC(=O)OC)cc3ccc(F)cc23)cc1
InChIInChI=1S/C22H21FO5S/c1-4-29(25,26)19-9-7-18(8-10-19)28-22-14(2)16(12-21(24)27-3)11-15-5-6-17(23)13-20(15)22/h5-11,13H,4,12H2,1-3H3
InChIKeyVAHSNXWZRZRSKC-UHFFFAOYSA-N
XLogP4.59
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.47
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(4-ethylsulfonylphenoxy)-6-fluoro-3-methylnaphthalen-2-yl]acetate?
The IUPAC name of methyl 2-[4-(4-ethylsulfonylphenoxy)-6-fluoro-3-methylnaphthalen-2-yl]acetate (CID 59326503) is methyl 2-[4-(4-ethylsulfonylphenoxy)-6-fluoro-3-methylnaphthalen-2-yl]acetate.
What is the SMILES notation for methyl 2-[4-(4-ethylsulfonylphenoxy)-6-fluoro-3-methylnaphthalen-2-yl]acetate?
The canonical SMILES for methyl 2-[4-(4-ethylsulfonylphenoxy)-6-fluoro-3-methylnaphthalen-2-yl]acetate is CCS(=O)(=O)c1ccc(Oc2c(C)c(CC(=O)OC)cc3ccc(F)cc23)cc1.
What is the InChIKey of methyl 2-[4-(4-ethylsulfonylphenoxy)-6-fluoro-3-methylnaphthalen-2-yl]acetate?
The InChIKey is VAHSNXWZRZRSKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FO5S/c1-4-29(25,26)19-9-7-18(8-10-19)28-22-14(2)16(12-21(24)27-3)11-15-5-6-17(23)13-20(15)22/h5-11,13H,4,12H2,1-3H3.
What are the key properties of methyl 2-[4-(4-ethylsulfonylphenoxy)-6-fluoro-3-methylnaphthalen-2-yl]acetate?
methyl 2-[4-(4-ethylsulfonylphenoxy)-6-fluoro-3-methylnaphthalen-2-yl]acetate has a molecular weight of 416.47 g/mol, XLogP of 4.59, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(4-ethylsulfonylphenoxy)-6-fluoro-3-methylnaphthalen-2-yl]acetate is sourced from PubChem (CID 59326503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).