[2-(2-phenylsulfanylacetyl)oxyphenyl] 4-(trifluoromethyl)benzoate

C22H15F3O4S — CID 91711935

IUPAC[2-(2-phenylsulfanylacetyl)oxyphenyl] 4-(trifluoromethyl)benzoate
SMILESO=C(CSc1ccccc1)Oc1ccccc1OC(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H15F3O4S/c23-22(24,25)16-12-10-15(11-13-16)21(27)29-19-9-5-4-8-18(19)28-20(26)14-30-17-6-2-1-3-7-17/h1-13H,14H2
InChIKeyCWYCKAPBSKZCRQ-UHFFFAOYSA-N
MW432.42 g/mol
LogP5.62
Rot. Bonds6

About [2-(2-phenylsulfanylacetyl)oxyphenyl] 4-(trifluoromethyl)benzoate

[2-(2-phenylsulfanylacetyl)oxyphenyl] 4-(trifluoromethyl)benzoate (PubChem CID 91711935) has the molecular formula C22H15F3O4S and a molecular weight of 432.42 g/mol. Its IUPAC name is [2-(2-phenylsulfanylacetyl)oxyphenyl] 4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[2-(2-phenylsulfanylacetyl)oxyphenyl] 4-(trifluoromethyl)benzoate
PubChem CID91711935
Molecular FormulaC22H15F3O4S
Molecular Weight432.42 g/mol
Exact Mass432.06
IUPAC Name[2-(2-phenylsulfanylacetyl)oxyphenyl] 4-(trifluoromethyl)benzoate
SMILESO=C(CSc1ccccc1)Oc1ccccc1OC(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H15F3O4S/c23-22(24,25)16-12-10-15(11-13-16)21(27)29-19-9-5-4-8-18(19)28-20(26)14-30-17-6-2-1-3-7-17/h1-13H,14H2
InChIKeyCWYCKAPBSKZCRQ-UHFFFAOYSA-N
XLogP5.62
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.42
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(2-phenylsulfanylacetyl)oxyphenyl] 4-(trifluoromethyl)benzoate?
The IUPAC name of [2-(2-phenylsulfanylacetyl)oxyphenyl] 4-(trifluoromethyl)benzoate (CID 91711935) is [2-(2-phenylsulfanylacetyl)oxyphenyl] 4-(trifluoromethyl)benzoate.
What is the SMILES notation for [2-(2-phenylsulfanylacetyl)oxyphenyl] 4-(trifluoromethyl)benzoate?
The canonical SMILES for [2-(2-phenylsulfanylacetyl)oxyphenyl] 4-(trifluoromethyl)benzoate is O=C(CSc1ccccc1)Oc1ccccc1OC(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of [2-(2-phenylsulfanylacetyl)oxyphenyl] 4-(trifluoromethyl)benzoate?
The InChIKey is CWYCKAPBSKZCRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F3O4S/c23-22(24,25)16-12-10-15(11-13-16)21(27)29-19-9-5-4-8-18(19)28-20(26)14-30-17-6-2-1-3-7-17/h1-13H,14H2.
What are the key properties of [2-(2-phenylsulfanylacetyl)oxyphenyl] 4-(trifluoromethyl)benzoate?
[2-(2-phenylsulfanylacetyl)oxyphenyl] 4-(trifluoromethyl)benzoate has a molecular weight of 432.42 g/mol, XLogP of 5.62, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-phenylsulfanylacetyl)oxyphenyl] 4-(trifluoromethyl)benzoate is sourced from PubChem (CID 91711935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).