methyl 2-[4-(4-ethylsulfonylphenoxy)-6-fluoronaphthalen-2-yl]acetate

C21H19FO5S — CID 59326563

IUPACmethyl 2-[4-(4-ethylsulfonylphenoxy)-6-fluoronaphthalen-2-yl]acetate
SMILESCCS(=O)(=O)c1ccc(Oc2cc(CC(=O)OC)cc3ccc(F)cc23)cc1
InChIInChI=1S/C21H19FO5S/c1-3-28(24,25)18-8-6-17(7-9-18)27-20-11-14(12-21(23)26-2)10-15-4-5-16(22)13-19(15)20/h4-11,13H,3,12H2,1-2H3
InChIKeyPHPNWCMUGHEDQP-UHFFFAOYSA-N
MW402.44 g/mol
LogP4.28
Rot. Bonds6

About methyl 2-[4-(4-ethylsulfonylphenoxy)-6-fluoronaphthalen-2-yl]acetate

methyl 2-[4-(4-ethylsulfonylphenoxy)-6-fluoronaphthalen-2-yl]acetate (PubChem CID 59326563) has the molecular formula C21H19FO5S and a molecular weight of 402.44 g/mol. Its IUPAC name is methyl 2-[4-(4-ethylsulfonylphenoxy)-6-fluoronaphthalen-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-(4-ethylsulfonylphenoxy)-6-fluoronaphthalen-2-yl]acetate
PubChem CID59326563
Molecular FormulaC21H19FO5S
Molecular Weight402.44 g/mol
Exact Mass402.09
IUPAC Namemethyl 2-[4-(4-ethylsulfonylphenoxy)-6-fluoronaphthalen-2-yl]acetate
SMILESCCS(=O)(=O)c1ccc(Oc2cc(CC(=O)OC)cc3ccc(F)cc23)cc1
InChIInChI=1S/C21H19FO5S/c1-3-28(24,25)18-8-6-17(7-9-18)27-20-11-14(12-21(23)26-2)10-15-4-5-16(22)13-19(15)20/h4-11,13H,3,12H2,1-2H3
InChIKeyPHPNWCMUGHEDQP-UHFFFAOYSA-N
XLogP4.28
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.44
LogP ≤ 54.28
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-fluoronaphthalen-2-yl]acetate?
The IUPAC name of methyl 2-[4-(4-ethylsulfonylphenoxy)-6-fluoronaphthalen-2-yl]acetate (CID 59326563) is methyl 2-[4-(4-ethylsulfonylphenoxy)-6-fluoronaphthalen-2-yl]acetate.
What is the SMILES notation for methyl 2-[4-(4-ethylsulfonylphenoxy)-6-fluoronaphthalen-2-yl]acetate?
The canonical SMILES for methyl 2-[4-(4-ethylsulfonylphenoxy)-6-fluoronaphthalen-2-yl]acetate is CCS(=O)(=O)c1ccc(Oc2cc(CC(=O)OC)cc3ccc(F)cc23)cc1.
What is the InChIKey of methyl 2-[4-(4-ethylsulfonylphenoxy)-6-fluoronaphthalen-2-yl]acetate?
The InChIKey is PHPNWCMUGHEDQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FO5S/c1-3-28(24,25)18-8-6-17(7-9-18)27-20-11-14(12-21(23)26-2)10-15-4-5-16(22)13-19(15)20/h4-11,13H,3,12H2,1-2H3.
What are the key properties of methyl 2-[4-(4-ethylsulfonylphenoxy)-6-fluoronaphthalen-2-yl]acetate?
methyl 2-[4-(4-ethylsulfonylphenoxy)-6-fluoronaphthalen-2-yl]acetate has a molecular weight of 402.44 g/mol, XLogP of 4.28, 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-fluoronaphthalen-2-yl]acetate is sourced from PubChem (CID 59326563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).