2-[4-(4-ethylsulfonylphenoxy)-6-fluoro-3-methylnaphthalen-2-yl]acetic acid

C21H19FO5S — CID 46203582

IUPAC2-[4-(4-ethylsulfonylphenoxy)-6-fluoro-3-methylnaphthalen-2-yl]acetic acid
SMILESCCS(=O)(=O)c1ccc(Oc2c(C)c(CC(=O)O)cc3ccc(F)cc23)cc1
InChIInChI=1S/C21H19FO5S/c1-3-28(25,26)18-8-6-17(7-9-18)27-21-13(2)15(11-20(23)24)10-14-4-5-16(22)12-19(14)21/h4-10,12H,3,11H2,1-2H3,(H,23,24)
InChIKeyCOOADHKQTOFDBG-UHFFFAOYSA-N
MW402.44 g/mol
LogP4.50
Rot. Bonds6

About 2-[4-(4-ethylsulfonylphenoxy)-6-fluoro-3-methylnaphthalen-2-yl]acetic acid

2-[4-(4-ethylsulfonylphenoxy)-6-fluoro-3-methylnaphthalen-2-yl]acetic acid (PubChem CID 46203582) has the molecular formula C21H19FO5S and a molecular weight of 402.44 g/mol. Its IUPAC name is 2-[4-(4-ethylsulfonylphenoxy)-6-fluoro-3-methylnaphthalen-2-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(4-ethylsulfonylphenoxy)-6-fluoro-3-methylnaphthalen-2-yl]acetic acid
PubChem CID46203582
Molecular FormulaC21H19FO5S
Molecular Weight402.44 g/mol
Exact Mass402.09
IUPAC Name2-[4-(4-ethylsulfonylphenoxy)-6-fluoro-3-methylnaphthalen-2-yl]acetic acid
SMILESCCS(=O)(=O)c1ccc(Oc2c(C)c(CC(=O)O)cc3ccc(F)cc23)cc1
InChIInChI=1S/C21H19FO5S/c1-3-28(25,26)18-8-6-17(7-9-18)27-21-13(2)15(11-20(23)24)10-14-4-5-16(22)12-19(14)21/h4-10,12H,3,11H2,1-2H3,(H,23,24)
InChIKeyCOOADHKQTOFDBG-UHFFFAOYSA-N
XLogP4.50
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.44
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(4-butylsulfonylphenoxy)-6-fluoro-3-methylnaphthalen-2-yl]acetic acid
CID 46203912
2-[4-[2-(benzenesulfonyl)phenoxy]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid
CID 67304169
2-[4-(4-ethylsulfanyl-2-methylphenoxy)-6-fluoro-3-methylnaphthalen-2-yl]acetic acid
CID 143993020
2-[6-fluoro-3-methyl-4-[4-[4-(trifluoromethoxy)phenyl]sulfonylphenyl]naphthalen-2-yl]acetic acid
CID 71712137
[2-[4-[4-(diethylsulfamoyl)phenoxy]-6-fluoro-3-methylnaphthalen-2-yl]acetyl] 2-[6-fluoro-3-methyl-4-[4-(4-methylpiperazin-1-yl)sulfonylphenoxy]naphthalen-2-yl]acetate
CID 90827826
2-[4-[4-(2,4-difluorophenyl)sulfonylphenyl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid
CID 71712141
2-[6-fluoro-4-[4-[(4-fluorophenyl)sulfamoyl]phenyl]-3-methylnaphthalen-2-yl]acetic acid
CID 71711445
2-[4-[4-(diethylsulfamoyl)phenoxy]-6-fluoro-3-methylnaphthalen-2-yl]-2-[6-fluoro-3-methyl-4-(4-pyrrolidin-1-ylsulfonylphenoxy)naphthalen-2-yl]butanedioic acid
CID 67303984
2-[6-chloro-3-methyl-4-(3-methyl-4-methylsulfanylphenoxy)naphthalen-2-yl]acetic acid
CID 143993026
2-[6-fluoro-3-methyl-4-[[4-(trifluoromethoxy)phenyl]methyl]naphthalen-2-yl]acetic acid
CID 46205855
2-[6-fluoro-4-[(2-methyl-4-methylsulfonylphenyl)methyl]naphthalen-2-yl]acetic acid
CID 46203589
2-[6-fluoro-3-methyl-4-[4-[2-(trifluoromethyl)phenyl]sulfonylphenyl]naphthalen-2-yl]acetic acid
CID 71712198

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-ethylsulfonylphenoxy)-6-fluoro-3-methylnaphthalen-2-yl]acetic acid?
The IUPAC name of 2-[4-(4-ethylsulfonylphenoxy)-6-fluoro-3-methylnaphthalen-2-yl]acetic acid (CID 46203582) is 2-[4-(4-ethylsulfonylphenoxy)-6-fluoro-3-methylnaphthalen-2-yl]acetic acid.
What is the SMILES notation for 2-[4-(4-ethylsulfonylphenoxy)-6-fluoro-3-methylnaphthalen-2-yl]acetic acid?
The canonical SMILES for 2-[4-(4-ethylsulfonylphenoxy)-6-fluoro-3-methylnaphthalen-2-yl]acetic acid is CCS(=O)(=O)c1ccc(Oc2c(C)c(CC(=O)O)cc3ccc(F)cc23)cc1.
What is the InChIKey of 2-[4-(4-ethylsulfonylphenoxy)-6-fluoro-3-methylnaphthalen-2-yl]acetic acid?
The InChIKey is COOADHKQTOFDBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FO5S/c1-3-28(25,26)18-8-6-17(7-9-18)27-21-13(2)15(11-20(23)24)10-14-4-5-16(22)12-19(14)21/h4-10,12H,3,11H2,1-2H3,(H,23,24).
What are the key properties of 2-[4-(4-ethylsulfonylphenoxy)-6-fluoro-3-methylnaphthalen-2-yl]acetic acid?
2-[4-(4-ethylsulfonylphenoxy)-6-fluoro-3-methylnaphthalen-2-yl]acetic acid has a molecular weight of 402.44 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-ethylsulfonylphenoxy)-6-fluoro-3-methylnaphthalen-2-yl]acetic acid is sourced from PubChem (CID 46203582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).