2-[4-[3,3-bis[3-(trifluoromethyl)phenyl]prop-2-enylsulfanyl]-2-ethylphenoxy]acetic acid

C27H22F6O3S — CID 10325006

IUPAC2-[4-[3,3-bis[3-(trifluoromethyl)phenyl]prop-2-enylsulfanyl]-2-ethylphenoxy]acetic acid
SMILESCCc1cc(SCC=C(c2cccc(C(F)(F)F)c2)c2cccc(C(F)(F)F)c2)ccc1OCC(=O)O
InChIInChI=1S/C27H22F6O3S/c1-2-17-15-22(9-10-24(17)36-16-25(34)35)37-12-11-23(18-5-3-7-20(13-18)26(28,29)30)19-6-4-8-21(14-19)27(31,32)33/h3-11,13-15H,2,12,16H2,1H3,(H,34,35)
InChIKeyPFESHBPNVHVTFZ-UHFFFAOYSA-N
MW540.53 g/mol
LogP7.97
Rot. Bonds9

About 2-[4-[3,3-bis[3-(trifluoromethyl)phenyl]prop-2-enylsulfanyl]-2-ethylphenoxy]acetic acid

2-[4-[3,3-bis[3-(trifluoromethyl)phenyl]prop-2-enylsulfanyl]-2-ethylphenoxy]acetic acid (PubChem CID 10325006) has the molecular formula C27H22F6O3S and a molecular weight of 540.53 g/mol. Its IUPAC name is 2-[4-[3,3-bis[3-(trifluoromethyl)phenyl]prop-2-enylsulfanyl]-2-ethylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[3,3-bis[3-(trifluoromethyl)phenyl]prop-2-enylsulfanyl]-2-ethylphenoxy]acetic acid
PubChem CID10325006
Molecular FormulaC27H22F6O3S
Molecular Weight540.53 g/mol
Exact Mass540.12
IUPAC Name2-[4-[3,3-bis[3-(trifluoromethyl)phenyl]prop-2-enylsulfanyl]-2-ethylphenoxy]acetic acid
SMILESCCc1cc(SCC=C(c2cccc(C(F)(F)F)c2)c2cccc(C(F)(F)F)c2)ccc1OCC(=O)O
InChIInChI=1S/C27H22F6O3S/c1-2-17-15-22(9-10-24(17)36-16-25(34)35)37-12-11-23(18-5-3-7-20(13-18)26(28,29)30)19-6-4-8-21(14-19)27(31,32)33/h3-11,13-15H,2,12,16H2,1H3,(H,34,35)
InChIKeyPFESHBPNVHVTFZ-UHFFFAOYSA-N
XLogP7.97
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.53
LogP ≤ 57.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3,3-bis[3-(trifluoromethyl)phenyl]prop-2-enylsulfanyl]-2-ethylphenoxy]acetic acid?
The IUPAC name of 2-[4-[3,3-bis[3-(trifluoromethyl)phenyl]prop-2-enylsulfanyl]-2-ethylphenoxy]acetic acid (CID 10325006) is 2-[4-[3,3-bis[3-(trifluoromethyl)phenyl]prop-2-enylsulfanyl]-2-ethylphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[3,3-bis[3-(trifluoromethyl)phenyl]prop-2-enylsulfanyl]-2-ethylphenoxy]acetic acid?
The canonical SMILES for 2-[4-[3,3-bis[3-(trifluoromethyl)phenyl]prop-2-enylsulfanyl]-2-ethylphenoxy]acetic acid is CCc1cc(SCC=C(c2cccc(C(F)(F)F)c2)c2cccc(C(F)(F)F)c2)ccc1OCC(=O)O.
What is the InChIKey of 2-[4-[3,3-bis[3-(trifluoromethyl)phenyl]prop-2-enylsulfanyl]-2-ethylphenoxy]acetic acid?
The InChIKey is PFESHBPNVHVTFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F6O3S/c1-2-17-15-22(9-10-24(17)36-16-25(34)35)37-12-11-23(18-5-3-7-20(13-18)26(28,29)30)19-6-4-8-21(14-19)27(31,32)33/h3-11,13-15H,2,12,16H2,1H3,(H,34,35).
What are the key properties of 2-[4-[3,3-bis[3-(trifluoromethyl)phenyl]prop-2-enylsulfanyl]-2-ethylphenoxy]acetic acid?
2-[4-[3,3-bis[3-(trifluoromethyl)phenyl]prop-2-enylsulfanyl]-2-ethylphenoxy]acetic acid has a molecular weight of 540.53 g/mol, XLogP of 7.97, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3,3-bis[3-(trifluoromethyl)phenyl]prop-2-enylsulfanyl]-2-ethylphenoxy]acetic acid is sourced from PubChem (CID 10325006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).