2-[4-[3,3-bis(4-chlorophenyl)prop-2-enylsulfanyl]-2-(trifluoromethyl)phenoxy]acetic acid

C24H17Cl2F3O3S — CID 10324141

IUPAC2-[4-[3,3-bis(4-chlorophenyl)prop-2-enylsulfanyl]-2-(trifluoromethyl)phenoxy]acetic acid
SMILESO=C(O)COc1ccc(SCC=C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)cc1C(F)(F)F
InChIInChI=1S/C24H17Cl2F3O3S/c25-17-5-1-15(2-6-17)20(16-3-7-18(26)8-4-16)11-12-33-19-9-10-22(32-14-23(30)31)21(13-19)24(27,28)29/h1-11,13H,12,14H2,(H,30,31)
InChIKeyBWFQGGXSSVSNBB-UHFFFAOYSA-N
MW513.36 g/mol
LogP7.70
Rot. Bonds8

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

2-[4-[3,3-bis(4-chlorophenyl)prop-2-enylsulfanyl]-2-(trifluoromethyl)phenoxy]acetic acid (PubChem CID 10324141) has the molecular formula C24H17Cl2F3O3S and a molecular weight of 513.36 g/mol. Its IUPAC name is 2-[4-[3,3-bis(4-chlorophenyl)prop-2-enylsulfanyl]-2-(trifluoromethyl)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[3,3-bis(4-chlorophenyl)prop-2-enylsulfanyl]-2-(trifluoromethyl)phenoxy]acetic acid
PubChem CID10324141
Molecular FormulaC24H17Cl2F3O3S
Molecular Weight513.36 g/mol
Exact Mass512.02
IUPAC Name2-[4-[3,3-bis(4-chlorophenyl)prop-2-enylsulfanyl]-2-(trifluoromethyl)phenoxy]acetic acid
SMILESO=C(O)COc1ccc(SCC=C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)cc1C(F)(F)F
InChIInChI=1S/C24H17Cl2F3O3S/c25-17-5-1-15(2-6-17)20(16-3-7-18(26)8-4-16)11-12-33-19-9-10-22(32-14-23(30)31)21(13-19)24(27,28)29/h1-11,13H,12,14H2,(H,30,31)
InChIKeyBWFQGGXSSVSNBB-UHFFFAOYSA-N
XLogP7.70
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.36
LogP ≤ 57.70
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(4-chlorophenyl)prop-2-enylsulfanyl]-2-(trifluoromethyl)phenoxy]acetic acid?
The IUPAC name of 2-[4-[3,3-bis(4-chlorophenyl)prop-2-enylsulfanyl]-2-(trifluoromethyl)phenoxy]acetic acid (CID 10324141) is 2-[4-[3,3-bis(4-chlorophenyl)prop-2-enylsulfanyl]-2-(trifluoromethyl)phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[3,3-bis(4-chlorophenyl)prop-2-enylsulfanyl]-2-(trifluoromethyl)phenoxy]acetic acid?
The canonical SMILES for 2-[4-[3,3-bis(4-chlorophenyl)prop-2-enylsulfanyl]-2-(trifluoromethyl)phenoxy]acetic acid is O=C(O)COc1ccc(SCC=C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)cc1C(F)(F)F.
What is the InChIKey of 2-[4-[3,3-bis(4-chlorophenyl)prop-2-enylsulfanyl]-2-(trifluoromethyl)phenoxy]acetic acid?
The InChIKey is BWFQGGXSSVSNBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17Cl2F3O3S/c25-17-5-1-15(2-6-17)20(16-3-7-18(26)8-4-16)11-12-33-19-9-10-22(32-14-23(30)31)21(13-19)24(27,28)29/h1-11,13H,12,14H2,(H,30,31).
What are the key properties of 2-[4-[3,3-bis(4-chlorophenyl)prop-2-enylsulfanyl]-2-(trifluoromethyl)phenoxy]acetic acid?
2-[4-[3,3-bis(4-chlorophenyl)prop-2-enylsulfanyl]-2-(trifluoromethyl)phenoxy]acetic acid has a molecular weight of 513.36 g/mol, XLogP of 7.70, 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(4-chlorophenyl)prop-2-enylsulfanyl]-2-(trifluoromethyl)phenoxy]acetic acid is sourced from PubChem (CID 10324141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).