2-[3-bromo-4-[3-phenyl-3-[4-(2,2,2-trifluoroethyl)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid

C25H20BrF3O3S — CID 68575232

IUPAC2-[3-bromo-4-[3-phenyl-3-[4-(2,2,2-trifluoroethyl)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid
SMILESO=C(O)COc1ccc(SCC=C(c2ccccc2)c2ccc(CC(F)(F)F)cc2)c(Br)c1
InChIInChI=1S/C25H20BrF3O3S/c26-22-14-20(32-16-24(30)31)10-11-23(22)33-13-12-21(18-4-2-1-3-5-18)19-8-6-17(7-9-19)15-25(27,28)29/h1-12,14H,13,15-16H2,(H,30,31)
InChIKeyINSYQLZTXIXCCB-UHFFFAOYSA-N
MW537.40 g/mol
LogP7.24
Rot. Bonds9

About 2-[3-bromo-4-[3-phenyl-3-[4-(2,2,2-trifluoroethyl)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid

2-[3-bromo-4-[3-phenyl-3-[4-(2,2,2-trifluoroethyl)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid (PubChem CID 68575232) has the molecular formula C25H20BrF3O3S and a molecular weight of 537.40 g/mol. Its IUPAC name is 2-[3-bromo-4-[3-phenyl-3-[4-(2,2,2-trifluoroethyl)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-bromo-4-[3-phenyl-3-[4-(2,2,2-trifluoroethyl)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid
PubChem CID68575232
Molecular FormulaC25H20BrF3O3S
Molecular Weight537.40 g/mol
Exact Mass536.03
IUPAC Name2-[3-bromo-4-[3-phenyl-3-[4-(2,2,2-trifluoroethyl)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid
SMILESO=C(O)COc1ccc(SCC=C(c2ccccc2)c2ccc(CC(F)(F)F)cc2)c(Br)c1
InChIInChI=1S/C25H20BrF3O3S/c26-22-14-20(32-16-24(30)31)10-11-23(22)33-13-12-21(18-4-2-1-3-5-18)19-8-6-17(7-9-19)15-25(27,28)29/h1-12,14H,13,15-16H2,(H,30,31)
InChIKeyINSYQLZTXIXCCB-UHFFFAOYSA-N
XLogP7.24
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.40
LogP ≤ 57.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-bromo-4-[3-phenyl-3-[4-(2,2,2-trifluoroethyl)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid?
The IUPAC name of 2-[3-bromo-4-[3-phenyl-3-[4-(2,2,2-trifluoroethyl)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid (CID 68575232) is 2-[3-bromo-4-[3-phenyl-3-[4-(2,2,2-trifluoroethyl)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid.
What is the SMILES notation for 2-[3-bromo-4-[3-phenyl-3-[4-(2,2,2-trifluoroethyl)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid?
The canonical SMILES for 2-[3-bromo-4-[3-phenyl-3-[4-(2,2,2-trifluoroethyl)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid is O=C(O)COc1ccc(SCC=C(c2ccccc2)c2ccc(CC(F)(F)F)cc2)c(Br)c1.
What is the InChIKey of 2-[3-bromo-4-[3-phenyl-3-[4-(2,2,2-trifluoroethyl)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid?
The InChIKey is INSYQLZTXIXCCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20BrF3O3S/c26-22-14-20(32-16-24(30)31)10-11-23(22)33-13-12-21(18-4-2-1-3-5-18)19-8-6-17(7-9-19)15-25(27,28)29/h1-12,14H,13,15-16H2,(H,30,31).
What are the key properties of 2-[3-bromo-4-[3-phenyl-3-[4-(2,2,2-trifluoroethyl)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid?
2-[3-bromo-4-[3-phenyl-3-[4-(2,2,2-trifluoroethyl)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid has a molecular weight of 537.40 g/mol, XLogP of 7.24, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-bromo-4-[3-phenyl-3-[4-(2,2,2-trifluoroethyl)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid is sourced from PubChem (CID 68575232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).