ethyl 2-[2-methyl-4-[2-methyl-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]sulfonylphenoxy]acetate

C26H25F3O6S — CID 20768109

IUPACethyl 2-[2-methyl-4-[2-methyl-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]sulfonylphenoxy]acetate
SMILESCCOC(=O)COc1ccc(S(=O)(=O)c2ccc(OCc3ccc(C(F)(F)F)cc3)cc2C)cc1C
InChIInChI=1S/C26H25F3O6S/c1-4-33-25(30)16-35-23-11-10-22(14-17(23)2)36(31,32)24-12-9-21(13-18(24)3)34-15-19-5-7-20(8-6-19)26(27,28)29/h5-14H,4,15-16H2,1-3H3
InChIKeyVMKXRBAKOBGRRI-UHFFFAOYSA-N
MW522.54 g/mol
LogP5.68
Rot. Bonds9

About ethyl 2-[2-methyl-4-[2-methyl-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]sulfonylphenoxy]acetate

ethyl 2-[2-methyl-4-[2-methyl-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]sulfonylphenoxy]acetate (PubChem CID 20768109) has the molecular formula C26H25F3O6S and a molecular weight of 522.54 g/mol. Its IUPAC name is ethyl 2-[2-methyl-4-[2-methyl-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]sulfonylphenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[2-methyl-4-[2-methyl-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]sulfonylphenoxy]acetate
PubChem CID20768109
Molecular FormulaC26H25F3O6S
Molecular Weight522.54 g/mol
Exact Mass522.13
IUPAC Nameethyl 2-[2-methyl-4-[2-methyl-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]sulfonylphenoxy]acetate
SMILESCCOC(=O)COc1ccc(S(=O)(=O)c2ccc(OCc3ccc(C(F)(F)F)cc3)cc2C)cc1C
InChIInChI=1S/C26H25F3O6S/c1-4-33-25(30)16-35-23-11-10-22(14-17(23)2)36(31,32)24-12-9-21(13-18(24)3)34-15-19-5-7-20(8-6-19)26(27,28)29/h5-14H,4,15-16H2,1-3H3
InChIKeyVMKXRBAKOBGRRI-UHFFFAOYSA-N
XLogP5.68
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.54
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

CID 44143316
CID 44143316
CID 44143318
CID 44143318
CID 145984841
CID 145984841
CID 11190685
CID 11190685
CID 11225910
CID 11225910
CID 11246863
CID 11246863
CID 11293589
CID 11293589
CID 11351221
CID 11351221
CID 11352276
CID 11352276
CID 11486733
CID 11486733
CID 11490050
CID 11490050
CID 22280001
CID 22280001

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-methyl-4-[2-methyl-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]sulfonylphenoxy]acetate?
The IUPAC name of ethyl 2-[2-methyl-4-[2-methyl-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]sulfonylphenoxy]acetate (CID 20768109) is ethyl 2-[2-methyl-4-[2-methyl-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]sulfonylphenoxy]acetate.
What is the SMILES notation for ethyl 2-[2-methyl-4-[2-methyl-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]sulfonylphenoxy]acetate?
The canonical SMILES for ethyl 2-[2-methyl-4-[2-methyl-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]sulfonylphenoxy]acetate is CCOC(=O)COc1ccc(S(=O)(=O)c2ccc(OCc3ccc(C(F)(F)F)cc3)cc2C)cc1C.
What is the InChIKey of ethyl 2-[2-methyl-4-[2-methyl-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]sulfonylphenoxy]acetate?
The InChIKey is VMKXRBAKOBGRRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3O6S/c1-4-33-25(30)16-35-23-11-10-22(14-17(23)2)36(31,32)24-12-9-21(13-18(24)3)34-15-19-5-7-20(8-6-19)26(27,28)29/h5-14H,4,15-16H2,1-3H3.
What are the key properties of ethyl 2-[2-methyl-4-[2-methyl-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]sulfonylphenoxy]acetate?
ethyl 2-[2-methyl-4-[2-methyl-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]sulfonylphenoxy]acetate has a molecular weight of 522.54 g/mol, XLogP of 5.68, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-methyl-4-[2-methyl-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]sulfonylphenoxy]acetate is sourced from PubChem (CID 20768109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).