phenyl 2,2,2-trifluoroacetate;1-propan-2-yl-4-(4-propan-2-ylphenyl)sulfanylbenzene

C26H27F3O2S — CID 162621892

IUPACphenyl 2,2,2-trifluoroacetate;1-propan-2-yl-4-(4-propan-2-ylphenyl)sulfanylbenzene
SMILESCC(C)c1ccc(Sc2ccc(C(C)C)cc2)cc1.O=C(Oc1ccccc1)C(F)(F)F
InChIInChI=1S/C18H22S.C8H5F3O2/c1-13(2)15-5-9-17(10-6-15)19-18-11-7-16(8-12-18)14(3)4;9-8(10,11)7(12)13-6-4-2-1-3-5-6/h5-14H,1-4H3;1-5H
InChIKeyOWQAICZHPSJROO-UHFFFAOYSA-N
MW460.56 g/mol
LogP8.24
Rot. Bonds5

About phenyl 2,2,2-trifluoroacetate;1-propan-2-yl-4-(4-propan-2-ylphenyl)sulfanylbenzene

phenyl 2,2,2-trifluoroacetate;1-propan-2-yl-4-(4-propan-2-ylphenyl)sulfanylbenzene (PubChem CID 162621892) has the molecular formula C26H27F3O2S and a molecular weight of 460.56 g/mol. Its IUPAC name is phenyl 2,2,2-trifluoroacetate;1-propan-2-yl-4-(4-propan-2-ylphenyl)sulfanylbenzene.

Molecular Properties

Compound Namephenyl 2,2,2-trifluoroacetate;1-propan-2-yl-4-(4-propan-2-ylphenyl)sulfanylbenzene
PubChem CID162621892
Molecular FormulaC26H27F3O2S
Molecular Weight460.56 g/mol
Exact Mass460.17
IUPAC Namephenyl 2,2,2-trifluoroacetate;1-propan-2-yl-4-(4-propan-2-ylphenyl)sulfanylbenzene
SMILESCC(C)c1ccc(Sc2ccc(C(C)C)cc2)cc1.O=C(Oc1ccccc1)C(F)(F)F
InChIInChI=1S/C18H22S.C8H5F3O2/c1-13(2)15-5-9-17(10-6-15)19-18-11-7-16(8-12-18)14(3)4;9-8(10,11)7(12)13-6-4-2-1-3-5-6/h5-14H,1-4H3;1-5H
InChIKeyOWQAICZHPSJROO-UHFFFAOYSA-N
XLogP8.24
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.56
LogP ≤ 58.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 phenyl 2,2,2-trifluoroacetate;1-propan-2-yl-4-(4-propan-2-ylphenyl)sulfanylbenzene?
The IUPAC name of phenyl 2,2,2-trifluoroacetate;1-propan-2-yl-4-(4-propan-2-ylphenyl)sulfanylbenzene (CID 162621892) is phenyl 2,2,2-trifluoroacetate;1-propan-2-yl-4-(4-propan-2-ylphenyl)sulfanylbenzene.
What is the SMILES notation for phenyl 2,2,2-trifluoroacetate;1-propan-2-yl-4-(4-propan-2-ylphenyl)sulfanylbenzene?
The canonical SMILES for phenyl 2,2,2-trifluoroacetate;1-propan-2-yl-4-(4-propan-2-ylphenyl)sulfanylbenzene is CC(C)c1ccc(Sc2ccc(C(C)C)cc2)cc1.O=C(Oc1ccccc1)C(F)(F)F.
What is the InChIKey of phenyl 2,2,2-trifluoroacetate;1-propan-2-yl-4-(4-propan-2-ylphenyl)sulfanylbenzene?
The InChIKey is OWQAICZHPSJROO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22S.C8H5F3O2/c1-13(2)15-5-9-17(10-6-15)19-18-11-7-16(8-12-18)14(3)4;9-8(10,11)7(12)13-6-4-2-1-3-5-6/h5-14H,1-4H3;1-5H.
What are the key properties of phenyl 2,2,2-trifluoroacetate;1-propan-2-yl-4-(4-propan-2-ylphenyl)sulfanylbenzene?
phenyl 2,2,2-trifluoroacetate;1-propan-2-yl-4-(4-propan-2-ylphenyl)sulfanylbenzene has a molecular weight of 460.56 g/mol, XLogP of 8.24, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2,2,2-trifluoroacetate;1-propan-2-yl-4-(4-propan-2-ylphenyl)sulfanylbenzene is sourced from PubChem (CID 162621892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).