ethyl 2,2-dimethyl-3-[4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonylphenyl]propanoate

C22H25F3O5S — CID 11676924

IUPACethyl 2,2-dimethyl-3-[4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonylphenyl]propanoate
SMILESCCOC(=O)C(C)(C)Cc1ccc(S(=O)(=O)c2ccc(C(C)(O)C(F)(F)F)cc2)cc1
InChIInChI=1S/C22H25F3O5S/c1-5-30-19(26)20(2,3)14-15-6-10-17(11-7-15)31(28,29)18-12-8-16(9-13-18)21(4,27)22(23,24)25/h6-13,27H,5,14H2,1-4H3
InChIKeyIEZADEIGEMPIOP-UHFFFAOYSA-N
MW458.50 g/mol
LogP4.42
Rot. Bonds7

About ethyl 2,2-dimethyl-3-[4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonylphenyl]propanoate

ethyl 2,2-dimethyl-3-[4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonylphenyl]propanoate (PubChem CID 11676924) has the molecular formula C22H25F3O5S and a molecular weight of 458.50 g/mol. Its IUPAC name is ethyl 2,2-dimethyl-3-[4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonylphenyl]propanoate.

Molecular Properties

Compound Nameethyl 2,2-dimethyl-3-[4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonylphenyl]propanoate
PubChem CID11676924
Molecular FormulaC22H25F3O5S
Molecular Weight458.50 g/mol
Exact Mass458.14
IUPAC Nameethyl 2,2-dimethyl-3-[4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonylphenyl]propanoate
SMILESCCOC(=O)C(C)(C)Cc1ccc(S(=O)(=O)c2ccc(C(C)(O)C(F)(F)F)cc2)cc1
InChIInChI=1S/C22H25F3O5S/c1-5-30-19(26)20(2,3)14-15-6-10-17(11-7-15)31(28,29)18-12-8-16(9-13-18)21(4,27)22(23,24)25/h6-13,27H,5,14H2,1-4H3
InChIKeyIEZADEIGEMPIOP-UHFFFAOYSA-N
XLogP4.42
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.50
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-dimethyl-3-[4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonylphenyl]propanoate?
The IUPAC name of ethyl 2,2-dimethyl-3-[4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonylphenyl]propanoate (CID 11676924) is ethyl 2,2-dimethyl-3-[4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonylphenyl]propanoate.
What is the SMILES notation for ethyl 2,2-dimethyl-3-[4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonylphenyl]propanoate?
The canonical SMILES for ethyl 2,2-dimethyl-3-[4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonylphenyl]propanoate is CCOC(=O)C(C)(C)Cc1ccc(S(=O)(=O)c2ccc(C(C)(O)C(F)(F)F)cc2)cc1.
What is the InChIKey of ethyl 2,2-dimethyl-3-[4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonylphenyl]propanoate?
The InChIKey is IEZADEIGEMPIOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3O5S/c1-5-30-19(26)20(2,3)14-15-6-10-17(11-7-15)31(28,29)18-12-8-16(9-13-18)21(4,27)22(23,24)25/h6-13,27H,5,14H2,1-4H3.
What are the key properties of ethyl 2,2-dimethyl-3-[4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonylphenyl]propanoate?
ethyl 2,2-dimethyl-3-[4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonylphenyl]propanoate has a molecular weight of 458.50 g/mol, XLogP of 4.42, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-dimethyl-3-[4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonylphenyl]propanoate is sourced from PubChem (CID 11676924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).