(triphenyl-λ4-sulfanyl) 2-hydroxy-4-(trifluoromethyl)benzoate

C26H19F3O3S — CID 66709897

IUPAC(triphenyl-λ4-sulfanyl) 2-hydroxy-4-(trifluoromethyl)benzoate
SMILESO=C(OS(c1ccccc1)(c1ccccc1)c1ccccc1)c1ccc(C(F)(F)F)cc1O
InChIInChI=1S/C26H19F3O3S/c27-26(28,29)19-16-17-23(24(30)18-19)25(31)32-33(20-10-4-1-5-11-20,21-12-6-2-7-13-21)22-14-8-3-9-15-22/h1-18,30H
InChIKeyKUDACNGWDNGLJY-UHFFFAOYSA-N
MW468.50 g/mol
LogP7.46
Rot. Bonds5

About (triphenyl-λ4-sulfanyl) 2-hydroxy-4-(trifluoromethyl)benzoate

(triphenyl-λ4-sulfanyl) 2-hydroxy-4-(trifluoromethyl)benzoate (PubChem CID 66709897) has the molecular formula C26H19F3O3S and a molecular weight of 468.50 g/mol. Its IUPAC name is (triphenyl-λ4-sulfanyl) 2-hydroxy-4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name(triphenyl-λ4-sulfanyl) 2-hydroxy-4-(trifluoromethyl)benzoate
PubChem CID66709897
Molecular FormulaC26H19F3O3S
Molecular Weight468.50 g/mol
Exact Mass468.10
IUPAC Name(triphenyl-λ4-sulfanyl) 2-hydroxy-4-(trifluoromethyl)benzoate
SMILESO=C(OS(c1ccccc1)(c1ccccc1)c1ccccc1)c1ccc(C(F)(F)F)cc1O
InChIInChI=1S/C26H19F3O3S/c27-26(28,29)19-16-17-23(24(30)18-19)25(31)32-33(20-10-4-1-5-11-20,21-12-6-2-7-13-21)22-14-8-3-9-15-22/h1-18,30H
InChIKeyKUDACNGWDNGLJY-UHFFFAOYSA-N
XLogP7.46
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.50
LogP ≤ 57.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (triphenyl-λ4-sulfanyl) 2-hydroxy-4-(trifluoromethyl)benzoate?
The IUPAC name of (triphenyl-λ4-sulfanyl) 2-hydroxy-4-(trifluoromethyl)benzoate (CID 66709897) is (triphenyl-λ4-sulfanyl) 2-hydroxy-4-(trifluoromethyl)benzoate.
What is the SMILES notation for (triphenyl-λ4-sulfanyl) 2-hydroxy-4-(trifluoromethyl)benzoate?
The canonical SMILES for (triphenyl-λ4-sulfanyl) 2-hydroxy-4-(trifluoromethyl)benzoate is O=C(OS(c1ccccc1)(c1ccccc1)c1ccccc1)c1ccc(C(F)(F)F)cc1O.
What is the InChIKey of (triphenyl-λ4-sulfanyl) 2-hydroxy-4-(trifluoromethyl)benzoate?
The InChIKey is KUDACNGWDNGLJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F3O3S/c27-26(28,29)19-16-17-23(24(30)18-19)25(31)32-33(20-10-4-1-5-11-20,21-12-6-2-7-13-21)22-14-8-3-9-15-22/h1-18,30H.
What are the key properties of (triphenyl-λ4-sulfanyl) 2-hydroxy-4-(trifluoromethyl)benzoate?
(triphenyl-λ4-sulfanyl) 2-hydroxy-4-(trifluoromethyl)benzoate has a molecular weight of 468.50 g/mol, XLogP of 7.46, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (triphenyl-λ4-sulfanyl) 2-hydroxy-4-(trifluoromethyl)benzoate is sourced from PubChem (CID 66709897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).