2-[4-(4-ethylsulfinylphenoxy)-6-(trifluoromethyl)naphthalen-2-yl]acetic acid

C21H17F3O4S — CID 70887361

IUPAC2-[4-(4-ethylsulfinylphenoxy)-6-(trifluoromethyl)naphthalen-2-yl]acetic acid
SMILESCCS(=O)c1ccc(Oc2cc(CC(=O)O)cc3ccc(C(F)(F)F)cc23)cc1
InChIInChI=1S/C21H17F3O4S/c1-2-29(27)17-7-5-16(6-8-17)28-19-10-13(11-20(25)26)9-14-3-4-15(12-18(14)19)21(22,23)24/h3-10,12H,2,11H2,1H3,(H,25,26)
InChIKeyDESFIWFBKVFOOE-UHFFFAOYSA-N
MW422.42 g/mol
LogP5.41
Rot. Bonds6

About 2-[4-(4-ethylsulfinylphenoxy)-6-(trifluoromethyl)naphthalen-2-yl]acetic acid

2-[4-(4-ethylsulfinylphenoxy)-6-(trifluoromethyl)naphthalen-2-yl]acetic acid (PubChem CID 70887361) has the molecular formula C21H17F3O4S and a molecular weight of 422.42 g/mol. Its IUPAC name is 2-[4-(4-ethylsulfinylphenoxy)-6-(trifluoromethyl)naphthalen-2-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(4-ethylsulfinylphenoxy)-6-(trifluoromethyl)naphthalen-2-yl]acetic acid
PubChem CID70887361
Molecular FormulaC21H17F3O4S
Molecular Weight422.42 g/mol
Exact Mass422.08
IUPAC Name2-[4-(4-ethylsulfinylphenoxy)-6-(trifluoromethyl)naphthalen-2-yl]acetic acid
SMILESCCS(=O)c1ccc(Oc2cc(CC(=O)O)cc3ccc(C(F)(F)F)cc23)cc1
InChIInChI=1S/C21H17F3O4S/c1-2-29(27)17-7-5-16(6-8-17)28-19-10-13(11-20(25)26)9-14-3-4-15(12-18(14)19)21(22,23)24/h3-10,12H,2,11H2,1H3,(H,25,26)
InChIKeyDESFIWFBKVFOOE-UHFFFAOYSA-N
XLogP5.41
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.42
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-ethylsulfinylphenoxy)-6-(trifluoromethyl)naphthalen-2-yl]acetic acid?
The IUPAC name of 2-[4-(4-ethylsulfinylphenoxy)-6-(trifluoromethyl)naphthalen-2-yl]acetic acid (CID 70887361) is 2-[4-(4-ethylsulfinylphenoxy)-6-(trifluoromethyl)naphthalen-2-yl]acetic acid.
What is the SMILES notation for 2-[4-(4-ethylsulfinylphenoxy)-6-(trifluoromethyl)naphthalen-2-yl]acetic acid?
The canonical SMILES for 2-[4-(4-ethylsulfinylphenoxy)-6-(trifluoromethyl)naphthalen-2-yl]acetic acid is CCS(=O)c1ccc(Oc2cc(CC(=O)O)cc3ccc(C(F)(F)F)cc23)cc1.
What is the InChIKey of 2-[4-(4-ethylsulfinylphenoxy)-6-(trifluoromethyl)naphthalen-2-yl]acetic acid?
The InChIKey is DESFIWFBKVFOOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3O4S/c1-2-29(27)17-7-5-16(6-8-17)28-19-10-13(11-20(25)26)9-14-3-4-15(12-18(14)19)21(22,23)24/h3-10,12H,2,11H2,1H3,(H,25,26).
What are the key properties of 2-[4-(4-ethylsulfinylphenoxy)-6-(trifluoromethyl)naphthalen-2-yl]acetic acid?
2-[4-(4-ethylsulfinylphenoxy)-6-(trifluoromethyl)naphthalen-2-yl]acetic acid has a molecular weight of 422.42 g/mol, XLogP of 5.41, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-ethylsulfinylphenoxy)-6-(trifluoromethyl)naphthalen-2-yl]acetic acid is sourced from PubChem (CID 70887361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).