2-[3-chloro-4-[(Z)-3-phenyl-3-[4-(1,1,2-trifluoroethyl)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid

C25H20ClF3O3S — CID 68576443

About 2-[3-chloro-4-[(Z)-3-phenyl-3-[4-(1,1,2-trifluoroethyl)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid

2-[3-chloro-4-[(Z)-3-phenyl-3-[4-(1,1,2-trifluoroethyl)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid (PubChem CID 68576443) has the molecular formula C25H20ClF3O3S and a molecular weight of 492.95 g/mol. Its IUPAC name is 2-[3-chloro-4-[(Z)-3-phenyl-3-[4-(1,1,2-trifluoroethyl)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[3-chloro-4-[(Z)-3-phenyl-3-[4-(1,1,2-trifluoroethyl)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid
• PubChem CID: 68576443
• Molecular Formula: C25H20ClF3O3S
• Molecular Weight: 492.95 g/mol
• Exact Mass: 492.08
• IUPAC Name: 2-[3-chloro-4-[(Z)-3-phenyl-3-[4-(1,1,2-trifluoroethyl)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid
• SMILES: O=C(O)COc1ccc(SC/C=C(/c2ccccc2)c2ccc(C(F)(F)CF)cc2)c(Cl)c1
• InChI: InChI=1S/C25H20ClF3O3S/c26-22-14-20(32-15-24(30)31)10-11-23(22)33-13-12-21(17-4-2-1-3-5-17)18-6-8-19(9-7-18)25(28,29)16-27/h1-12,14H,13,15-16H2,(H,30,31)/b21-12-
• InChIKey: OOKCVVIMRJPKAA-MTJSOVHGSA-N
• XLogP: 7.09
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.95
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-4-[(Z)-3-phenyl-3-[4-(1,1,2-trifluoroethyl)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid?

The IUPAC name of 2-[3-chloro-4-[(Z)-3-phenyl-3-[4-(1,1,2-trifluoroethyl)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid (CID 68576443) is 2-[3-chloro-4-[(Z)-3-phenyl-3-[4-(1,1,2-trifluoroethyl)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid.

What is the SMILES notation for 2-[3-chloro-4-[(Z)-3-phenyl-3-[4-(1,1,2-trifluoroethyl)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid?

The canonical SMILES for 2-[3-chloro-4-[(Z)-3-phenyl-3-[4-(1,1,2-trifluoroethyl)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid is O=C(O)COc1ccc(SC/C=C(/c2ccccc2)c2ccc(C(F)(F)CF)cc2)c(Cl)c1.

What is the InChIKey of 2-[3-chloro-4-[(Z)-3-phenyl-3-[4-(1,1,2-trifluoroethyl)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid?

The InChIKey is OOKCVVIMRJPKAA-MTJSOVHGSA-N. The full InChI is InChI=1S/C25H20ClF3O3S/c26-22-14-20(32-15-24(30)31)10-11-23(22)33-13-12-21(17-4-2-1-3-5-17)18-6-8-19(9-7-18)25(28,29)16-27/h1-12,14H,13,15-16H2,(H,30,31)/b21-12-.

What are the key properties of 2-[3-chloro-4-[(Z)-3-phenyl-3-[4-(1,1,2-trifluoroethyl)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid?

2-[3-chloro-4-[(Z)-3-phenyl-3-[4-(1,1,2-trifluoroethyl)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid has a molecular weight of 492.95 g/mol, XLogP of 7.09, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-chloro-4-[(Z)-3-phenyl-3-[4-(1,1,2-trifluoroethyl)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid is sourced from PubChem (CID 68576443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).