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

C26H20F6O3S — CID 10324587

IUPAC2-[4-[3,3-bis[3-(trifluoromethyl)phenyl]prop-2-enylsulfanyl]-2-methylphenoxy]acetic acid
SMILESCc1cc(SCC=C(c2cccc(C(F)(F)F)c2)c2cccc(C(F)(F)F)c2)ccc1OCC(=O)O
InChIInChI=1S/C26H20F6O3S/c1-16-12-21(8-9-23(16)35-15-24(33)34)36-11-10-22(17-4-2-6-19(13-17)25(27,28)29)18-5-3-7-20(14-18)26(30,31)32/h2-10,12-14H,11,15H2,1H3,(H,33,34)
InChIKeyUSWHULBGTMAAAW-UHFFFAOYSA-N
MW526.50 g/mol
LogP7.72
Rot. Bonds8

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

2-[4-[3,3-bis[3-(trifluoromethyl)phenyl]prop-2-enylsulfanyl]-2-methylphenoxy]acetic acid (PubChem CID 10324587) has the molecular formula C26H20F6O3S and a molecular weight of 526.50 g/mol. Its IUPAC name is 2-[4-[3,3-bis[3-(trifluoromethyl)phenyl]prop-2-enylsulfanyl]-2-methylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[3,3-bis[3-(trifluoromethyl)phenyl]prop-2-enylsulfanyl]-2-methylphenoxy]acetic acid
PubChem CID10324587
Molecular FormulaC26H20F6O3S
Molecular Weight526.50 g/mol
Exact Mass526.10
IUPAC Name2-[4-[3,3-bis[3-(trifluoromethyl)phenyl]prop-2-enylsulfanyl]-2-methylphenoxy]acetic acid
SMILESCc1cc(SCC=C(c2cccc(C(F)(F)F)c2)c2cccc(C(F)(F)F)c2)ccc1OCC(=O)O
InChIInChI=1S/C26H20F6O3S/c1-16-12-21(8-9-23(16)35-15-24(33)34)36-11-10-22(17-4-2-6-19(13-17)25(27,28)29)18-5-3-7-20(14-18)26(30,31)32/h2-10,12-14H,11,15H2,1H3,(H,33,34)
InChIKeyUSWHULBGTMAAAW-UHFFFAOYSA-N
XLogP7.72
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.50
LogP ≤ 57.72
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-methylphenoxy]acetic acid?
The IUPAC name of 2-[4-[3,3-bis[3-(trifluoromethyl)phenyl]prop-2-enylsulfanyl]-2-methylphenoxy]acetic acid (CID 10324587) is 2-[4-[3,3-bis[3-(trifluoromethyl)phenyl]prop-2-enylsulfanyl]-2-methylphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[3,3-bis[3-(trifluoromethyl)phenyl]prop-2-enylsulfanyl]-2-methylphenoxy]acetic acid?
The canonical SMILES for 2-[4-[3,3-bis[3-(trifluoromethyl)phenyl]prop-2-enylsulfanyl]-2-methylphenoxy]acetic acid is Cc1cc(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-methylphenoxy]acetic acid?
The InChIKey is USWHULBGTMAAAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F6O3S/c1-16-12-21(8-9-23(16)35-15-24(33)34)36-11-10-22(17-4-2-6-19(13-17)25(27,28)29)18-5-3-7-20(14-18)26(30,31)32/h2-10,12-14H,11,15H2,1H3,(H,33,34).
What are the key properties of 2-[4-[3,3-bis[3-(trifluoromethyl)phenyl]prop-2-enylsulfanyl]-2-methylphenoxy]acetic acid?
2-[4-[3,3-bis[3-(trifluoromethyl)phenyl]prop-2-enylsulfanyl]-2-methylphenoxy]acetic acid has a molecular weight of 526.50 g/mol, XLogP of 7.72, 8 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-methylphenoxy]acetic acid is sourced from PubChem (CID 10324587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).