2-methylpropyl 2-[4-[2-ethyl-4-(trifluoromethyl)phenyl]sulfonylphenoxy]butanoate

C23H27F3O5S — CID 20536133

IUPAC2-methylpropyl 2-[4-[2-ethyl-4-(trifluoromethyl)phenyl]sulfonylphenoxy]butanoate
SMILESCCc1cc(C(F)(F)F)ccc1S(=O)(=O)c1ccc(OC(CC)C(=O)OCC(C)C)cc1
InChIInChI=1S/C23H27F3O5S/c1-5-16-13-17(23(24,25)26)7-12-21(16)32(28,29)19-10-8-18(9-11-19)31-20(6-2)22(27)30-14-15(3)4/h7-13,15,20H,5-6,14H2,1-4H3
InChIKeyFAYJIGWNCDIWIJ-UHFFFAOYSA-N
MW472.53 g/mol
LogP5.46
Rot. Bonds9

About 2-methylpropyl 2-[4-[2-ethyl-4-(trifluoromethyl)phenyl]sulfonylphenoxy]butanoate

2-methylpropyl 2-[4-[2-ethyl-4-(trifluoromethyl)phenyl]sulfonylphenoxy]butanoate (PubChem CID 20536133) has the molecular formula C23H27F3O5S and a molecular weight of 472.53 g/mol. Its IUPAC name is 2-methylpropyl 2-[4-[2-ethyl-4-(trifluoromethyl)phenyl]sulfonylphenoxy]butanoate.

Molecular Properties

Compound Name2-methylpropyl 2-[4-[2-ethyl-4-(trifluoromethyl)phenyl]sulfonylphenoxy]butanoate
PubChem CID20536133
Molecular FormulaC23H27F3O5S
Molecular Weight472.53 g/mol
Exact Mass472.15
IUPAC Name2-methylpropyl 2-[4-[2-ethyl-4-(trifluoromethyl)phenyl]sulfonylphenoxy]butanoate
SMILESCCc1cc(C(F)(F)F)ccc1S(=O)(=O)c1ccc(OC(CC)C(=O)OCC(C)C)cc1
InChIInChI=1S/C23H27F3O5S/c1-5-16-13-17(23(24,25)26)7-12-21(16)32(28,29)19-10-8-18(9-11-19)31-20(6-2)22(27)30-14-15(3)4/h7-13,15,20H,5-6,14H2,1-4H3
InChIKeyFAYJIGWNCDIWIJ-UHFFFAOYSA-N
XLogP5.46
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.53
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-[4-[2-ethyl-4-(trifluoromethyl)phenyl]sulfonylphenoxy]butanoate?
The IUPAC name of 2-methylpropyl 2-[4-[2-ethyl-4-(trifluoromethyl)phenyl]sulfonylphenoxy]butanoate (CID 20536133) is 2-methylpropyl 2-[4-[2-ethyl-4-(trifluoromethyl)phenyl]sulfonylphenoxy]butanoate.
What is the SMILES notation for 2-methylpropyl 2-[4-[2-ethyl-4-(trifluoromethyl)phenyl]sulfonylphenoxy]butanoate?
The canonical SMILES for 2-methylpropyl 2-[4-[2-ethyl-4-(trifluoromethyl)phenyl]sulfonylphenoxy]butanoate is CCc1cc(C(F)(F)F)ccc1S(=O)(=O)c1ccc(OC(CC)C(=O)OCC(C)C)cc1.
What is the InChIKey of 2-methylpropyl 2-[4-[2-ethyl-4-(trifluoromethyl)phenyl]sulfonylphenoxy]butanoate?
The InChIKey is FAYJIGWNCDIWIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3O5S/c1-5-16-13-17(23(24,25)26)7-12-21(16)32(28,29)19-10-8-18(9-11-19)31-20(6-2)22(27)30-14-15(3)4/h7-13,15,20H,5-6,14H2,1-4H3.
What are the key properties of 2-methylpropyl 2-[4-[2-ethyl-4-(trifluoromethyl)phenyl]sulfonylphenoxy]butanoate?
2-methylpropyl 2-[4-[2-ethyl-4-(trifluoromethyl)phenyl]sulfonylphenoxy]butanoate has a molecular weight of 472.53 g/mol, XLogP of 5.46, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-[4-[2-ethyl-4-(trifluoromethyl)phenyl]sulfonylphenoxy]butanoate is sourced from PubChem (CID 20536133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).