tert-butyl (2S)-2-[2-[4-ethylsulfonyl-3-(trifluoromethyl)phenyl]-4-(trifluoromethyl)phenoxy]propanoate

C23H24F6O5S — CID 87334861

IUPACtert-butyl (2S)-2-[2-[4-ethylsulfonyl-3-(trifluoromethyl)phenyl]-4-(trifluoromethyl)phenoxy]propanoate
SMILESCCS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)ccc2O[C@@H](C)C(=O)OC(C)(C)C)cc1C(F)(F)F
InChIInChI=1S/C23H24F6O5S/c1-6-35(31,32)19-10-7-14(11-17(19)23(27,28)29)16-12-15(22(24,25)26)8-9-18(16)33-13(2)20(30)34-21(3,4)5/h7-13H,6H2,1-5H3/t13-/m0/s1
InChIKeyRCMPZXCEKRRLQT-ZDUSSCGKSA-N
MW526.50 g/mol
LogP6.29
Rot. Bonds6

About tert-butyl (2S)-2-[2-[4-ethylsulfonyl-3-(trifluoromethyl)phenyl]-4-(trifluoromethyl)phenoxy]propanoate

tert-butyl (2S)-2-[2-[4-ethylsulfonyl-3-(trifluoromethyl)phenyl]-4-(trifluoromethyl)phenoxy]propanoate (PubChem CID 87334861) has the molecular formula C23H24F6O5S and a molecular weight of 526.50 g/mol. Its IUPAC name is tert-butyl (2S)-2-[2-[4-ethylsulfonyl-3-(trifluoromethyl)phenyl]-4-(trifluoromethyl)phenoxy]propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[2-[4-ethylsulfonyl-3-(trifluoromethyl)phenyl]-4-(trifluoromethyl)phenoxy]propanoate
PubChem CID87334861
Molecular FormulaC23H24F6O5S
Molecular Weight526.50 g/mol
Exact Mass526.12
IUPAC Nametert-butyl (2S)-2-[2-[4-ethylsulfonyl-3-(trifluoromethyl)phenyl]-4-(trifluoromethyl)phenoxy]propanoate
SMILESCCS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)ccc2O[C@@H](C)C(=O)OC(C)(C)C)cc1C(F)(F)F
InChIInChI=1S/C23H24F6O5S/c1-6-35(31,32)19-10-7-14(11-17(19)23(27,28)29)16-12-15(22(24,25)26)8-9-18(16)33-13(2)20(30)34-21(3,4)5/h7-13H,6H2,1-5H3/t13-/m0/s1
InChIKeyRCMPZXCEKRRLQT-ZDUSSCGKSA-N
XLogP6.29
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.50
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[2-[4-ethylsulfonyl-3-(trifluoromethyl)phenyl]-4-(trifluoromethyl)phenoxy]propanoate?
The IUPAC name of tert-butyl (2S)-2-[2-[4-ethylsulfonyl-3-(trifluoromethyl)phenyl]-4-(trifluoromethyl)phenoxy]propanoate (CID 87334861) is tert-butyl (2S)-2-[2-[4-ethylsulfonyl-3-(trifluoromethyl)phenyl]-4-(trifluoromethyl)phenoxy]propanoate.
What is the SMILES notation for tert-butyl (2S)-2-[2-[4-ethylsulfonyl-3-(trifluoromethyl)phenyl]-4-(trifluoromethyl)phenoxy]propanoate?
The canonical SMILES for tert-butyl (2S)-2-[2-[4-ethylsulfonyl-3-(trifluoromethyl)phenyl]-4-(trifluoromethyl)phenoxy]propanoate is CCS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)ccc2O[C@@H](C)C(=O)OC(C)(C)C)cc1C(F)(F)F.
What is the InChIKey of tert-butyl (2S)-2-[2-[4-ethylsulfonyl-3-(trifluoromethyl)phenyl]-4-(trifluoromethyl)phenoxy]propanoate?
The InChIKey is RCMPZXCEKRRLQT-ZDUSSCGKSA-N. The full InChI is InChI=1S/C23H24F6O5S/c1-6-35(31,32)19-10-7-14(11-17(19)23(27,28)29)16-12-15(22(24,25)26)8-9-18(16)33-13(2)20(30)34-21(3,4)5/h7-13H,6H2,1-5H3/t13-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[2-[4-ethylsulfonyl-3-(trifluoromethyl)phenyl]-4-(trifluoromethyl)phenoxy]propanoate?
tert-butyl (2S)-2-[2-[4-ethylsulfonyl-3-(trifluoromethyl)phenyl]-4-(trifluoromethyl)phenoxy]propanoate has a molecular weight of 526.50 g/mol, XLogP of 6.29, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[2-[4-ethylsulfonyl-3-(trifluoromethyl)phenyl]-4-(trifluoromethyl)phenoxy]propanoate is sourced from PubChem (CID 87334861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).