ethyl 2-[2-methyl-4-[3-[2-(4-methylsulfonylphenyl)ethynyl]-5-[3-(trifluoromethyl)phenoxy]phenyl]sulfanylphenoxy]acetate

C33H27F3O6S2 — CID 67171403

IUPACethyl 2-[2-methyl-4-[3-[2-(4-methylsulfonylphenyl)ethynyl]-5-[3-(trifluoromethyl)phenoxy]phenyl]sulfanylphenoxy]acetate
SMILESCCOC(=O)COc1ccc(Sc2cc(C#Cc3ccc(S(C)(=O)=O)cc3)cc(Oc3cccc(C(F)(F)F)c3)c2)cc1C
InChIInChI=1S/C33H27F3O6S2/c1-4-40-32(37)21-41-31-15-12-28(16-22(31)2)43-29-18-24(9-8-23-10-13-30(14-11-23)44(3,38)39)17-27(20-29)42-26-7-5-6-25(19-26)33(34,35)36/h5-7,10-20H,4,21H2,1-3H3
InChIKeyYMANWGIAAFZXME-UHFFFAOYSA-N
MW640.70 g/mol
LogP7.70
Rot. Bonds9

About ethyl 2-[2-methyl-4-[3-[2-(4-methylsulfonylphenyl)ethynyl]-5-[3-(trifluoromethyl)phenoxy]phenyl]sulfanylphenoxy]acetate

ethyl 2-[2-methyl-4-[3-[2-(4-methylsulfonylphenyl)ethynyl]-5-[3-(trifluoromethyl)phenoxy]phenyl]sulfanylphenoxy]acetate (PubChem CID 67171403) has the molecular formula C33H27F3O6S2 and a molecular weight of 640.70 g/mol. Its IUPAC name is ethyl 2-[2-methyl-4-[3-[2-(4-methylsulfonylphenyl)ethynyl]-5-[3-(trifluoromethyl)phenoxy]phenyl]sulfanylphenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[2-methyl-4-[3-[2-(4-methylsulfonylphenyl)ethynyl]-5-[3-(trifluoromethyl)phenoxy]phenyl]sulfanylphenoxy]acetate
PubChem CID67171403
Molecular FormulaC33H27F3O6S2
Molecular Weight640.70 g/mol
Exact Mass640.12
IUPAC Nameethyl 2-[2-methyl-4-[3-[2-(4-methylsulfonylphenyl)ethynyl]-5-[3-(trifluoromethyl)phenoxy]phenyl]sulfanylphenoxy]acetate
SMILESCCOC(=O)COc1ccc(Sc2cc(C#Cc3ccc(S(C)(=O)=O)cc3)cc(Oc3cccc(C(F)(F)F)c3)c2)cc1C
InChIInChI=1S/C33H27F3O6S2/c1-4-40-32(37)21-41-31-15-12-28(16-22(31)2)43-29-18-24(9-8-23-10-13-30(14-11-23)44(3,38)39)17-27(20-29)42-26-7-5-6-25(19-26)33(34,35)36/h5-7,10-20H,4,21H2,1-3H3
InChIKeyYMANWGIAAFZXME-UHFFFAOYSA-N
XLogP7.70
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.70
LogP ≤ 57.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-methyl-4-[3-[2-(4-methylsulfonylphenyl)ethynyl]-5-[3-(trifluoromethyl)phenoxy]phenyl]sulfanylphenoxy]acetate?
The IUPAC name of ethyl 2-[2-methyl-4-[3-[2-(4-methylsulfonylphenyl)ethynyl]-5-[3-(trifluoromethyl)phenoxy]phenyl]sulfanylphenoxy]acetate (CID 67171403) is ethyl 2-[2-methyl-4-[3-[2-(4-methylsulfonylphenyl)ethynyl]-5-[3-(trifluoromethyl)phenoxy]phenyl]sulfanylphenoxy]acetate.
What is the SMILES notation for ethyl 2-[2-methyl-4-[3-[2-(4-methylsulfonylphenyl)ethynyl]-5-[3-(trifluoromethyl)phenoxy]phenyl]sulfanylphenoxy]acetate?
The canonical SMILES for ethyl 2-[2-methyl-4-[3-[2-(4-methylsulfonylphenyl)ethynyl]-5-[3-(trifluoromethyl)phenoxy]phenyl]sulfanylphenoxy]acetate is CCOC(=O)COc1ccc(Sc2cc(C#Cc3ccc(S(C)(=O)=O)cc3)cc(Oc3cccc(C(F)(F)F)c3)c2)cc1C.
What is the InChIKey of ethyl 2-[2-methyl-4-[3-[2-(4-methylsulfonylphenyl)ethynyl]-5-[3-(trifluoromethyl)phenoxy]phenyl]sulfanylphenoxy]acetate?
The InChIKey is YMANWGIAAFZXME-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27F3O6S2/c1-4-40-32(37)21-41-31-15-12-28(16-22(31)2)43-29-18-24(9-8-23-10-13-30(14-11-23)44(3,38)39)17-27(20-29)42-26-7-5-6-25(19-26)33(34,35)36/h5-7,10-20H,4,21H2,1-3H3.
What are the key properties of ethyl 2-[2-methyl-4-[3-[2-(4-methylsulfonylphenyl)ethynyl]-5-[3-(trifluoromethyl)phenoxy]phenyl]sulfanylphenoxy]acetate?
ethyl 2-[2-methyl-4-[3-[2-(4-methylsulfonylphenyl)ethynyl]-5-[3-(trifluoromethyl)phenoxy]phenyl]sulfanylphenoxy]acetate has a molecular weight of 640.70 g/mol, XLogP of 7.70, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-methyl-4-[3-[2-(4-methylsulfonylphenyl)ethynyl]-5-[3-(trifluoromethyl)phenoxy]phenyl]sulfanylphenoxy]acetate is sourced from PubChem (CID 67171403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).