2-[3-chloro-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]prop-2-enylsulfanyl]phenyl]acetic acid

C19H16ClF3O3S — CID 11223800

IUPAC2-[3-chloro-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]prop-2-enylsulfanyl]phenyl]acetic acid
SMILESC=C(COc1ccc(C(F)(F)F)cc1)CSc1ccc(CC(=O)O)cc1Cl
InChIInChI=1S/C19H16ClF3O3S/c1-12(10-26-15-5-3-14(4-6-15)19(21,22)23)11-27-17-7-2-13(8-16(17)20)9-18(24)25/h2-8H,1,9-11H2,(H,24,25)
InChIKeyKKCXTBVCHKLUTH-UHFFFAOYSA-N
MW416.85 g/mol
LogP5.71
Rot. Bonds8

About 2-[3-chloro-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]prop-2-enylsulfanyl]phenyl]acetic acid

2-[3-chloro-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]prop-2-enylsulfanyl]phenyl]acetic acid (PubChem CID 11223800) has the molecular formula C19H16ClF3O3S and a molecular weight of 416.85 g/mol. Its IUPAC name is 2-[3-chloro-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]prop-2-enylsulfanyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-chloro-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]prop-2-enylsulfanyl]phenyl]acetic acid
PubChem CID11223800
Molecular FormulaC19H16ClF3O3S
Molecular Weight416.85 g/mol
Exact Mass416.05
IUPAC Name2-[3-chloro-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]prop-2-enylsulfanyl]phenyl]acetic acid
SMILESC=C(COc1ccc(C(F)(F)F)cc1)CSc1ccc(CC(=O)O)cc1Cl
InChIInChI=1S/C19H16ClF3O3S/c1-12(10-26-15-5-3-14(4-6-15)19(21,22)23)11-27-17-7-2-13(8-16(17)20)9-18(24)25/h2-8H,1,9-11H2,(H,24,25)
InChIKeyKKCXTBVCHKLUTH-UHFFFAOYSA-N
XLogP5.71
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.85
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]prop-2-enylsulfanyl]phenyl]acetic acid?
The IUPAC name of 2-[3-chloro-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]prop-2-enylsulfanyl]phenyl]acetic acid (CID 11223800) is 2-[3-chloro-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]prop-2-enylsulfanyl]phenyl]acetic acid.
What is the SMILES notation for 2-[3-chloro-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]prop-2-enylsulfanyl]phenyl]acetic acid?
The canonical SMILES for 2-[3-chloro-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]prop-2-enylsulfanyl]phenyl]acetic acid is C=C(COc1ccc(C(F)(F)F)cc1)CSc1ccc(CC(=O)O)cc1Cl.
What is the InChIKey of 2-[3-chloro-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]prop-2-enylsulfanyl]phenyl]acetic acid?
The InChIKey is KKCXTBVCHKLUTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClF3O3S/c1-12(10-26-15-5-3-14(4-6-15)19(21,22)23)11-27-17-7-2-13(8-16(17)20)9-18(24)25/h2-8H,1,9-11H2,(H,24,25).
What are the key properties of 2-[3-chloro-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]prop-2-enylsulfanyl]phenyl]acetic acid?
2-[3-chloro-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]prop-2-enylsulfanyl]phenyl]acetic acid has a molecular weight of 416.85 g/mol, XLogP of 5.71, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]prop-2-enylsulfanyl]phenyl]acetic acid is sourced from PubChem (CID 11223800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).