phenyl-bis[4-(2-phenylpropan-2-yloxy)-3-(trifluoromethoxy)phenyl]sulfanium

C38H33F6O4S+ — CID 170523606

IUPACphenyl-bis[4-(2-phenylpropan-2-yloxy)-3-(trifluoromethoxy)phenyl]sulfanium
SMILESCC(C)(Oc1ccc([S+](c2ccccc2)c2ccc(OC(C)(C)c3ccccc3)c(OC(F)(F)F)c2)cc1OC(F)(F)F)c1ccccc1
InChIInChI=1S/C38H33F6O4S/c1-35(2,26-14-8-5-9-15-26)45-31-22-20-29(24-33(31)47-37(39,40)41)49(28-18-12-7-13-19-28)30-21-23-32(34(25-30)48-38(42,43)44)46-36(3,4)27-16-10-6-11-17-27/h5-25H,1-4H3/q+1
InChIKeyBKOOFTILKMHIGL-UHFFFAOYSA-N
MW699.73 g/mol
LogP11.21
Rot. Bonds11

About phenyl-bis[4-(2-phenylpropan-2-yloxy)-3-(trifluoromethoxy)phenyl]sulfanium

phenyl-bis[4-(2-phenylpropan-2-yloxy)-3-(trifluoromethoxy)phenyl]sulfanium (PubChem CID 170523606) has the molecular formula C38H33F6O4S+ and a molecular weight of 699.73 g/mol. Its IUPAC name is phenyl-bis[4-(2-phenylpropan-2-yloxy)-3-(trifluoromethoxy)phenyl]sulfanium.

Molecular Properties

Compound Namephenyl-bis[4-(2-phenylpropan-2-yloxy)-3-(trifluoromethoxy)phenyl]sulfanium
PubChem CID170523606
Molecular FormulaC38H33F6O4S+
Molecular Weight699.73 g/mol
Exact Mass699.20
IUPAC Namephenyl-bis[4-(2-phenylpropan-2-yloxy)-3-(trifluoromethoxy)phenyl]sulfanium
SMILESCC(C)(Oc1ccc([S+](c2ccccc2)c2ccc(OC(C)(C)c3ccccc3)c(OC(F)(F)F)c2)cc1OC(F)(F)F)c1ccccc1
InChIInChI=1S/C38H33F6O4S/c1-35(2,26-14-8-5-9-15-26)45-31-22-20-29(24-33(31)47-37(39,40)41)49(28-18-12-7-13-19-28)30-21-23-32(34(25-30)48-38(42,43)44)46-36(3,4)27-16-10-6-11-17-27/h5-25H,1-4H3/q+1
InChIKeyBKOOFTILKMHIGL-UHFFFAOYSA-N
XLogP11.21
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.73
LogP ≤ 511.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze phenyl-bis[4-(2-phenylpropan-2-yloxy)-3-(trifluoromethoxy)phenyl]sulfanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of phenyl-bis[4-(2-phenylpropan-2-yloxy)-3-(trifluoromethoxy)phenyl]sulfanium?
The IUPAC name of phenyl-bis[4-(2-phenylpropan-2-yloxy)-3-(trifluoromethoxy)phenyl]sulfanium (CID 170523606) is phenyl-bis[4-(2-phenylpropan-2-yloxy)-3-(trifluoromethoxy)phenyl]sulfanium.
What is the SMILES notation for phenyl-bis[4-(2-phenylpropan-2-yloxy)-3-(trifluoromethoxy)phenyl]sulfanium?
The canonical SMILES for phenyl-bis[4-(2-phenylpropan-2-yloxy)-3-(trifluoromethoxy)phenyl]sulfanium is CC(C)(Oc1ccc([S+](c2ccccc2)c2ccc(OC(C)(C)c3ccccc3)c(OC(F)(F)F)c2)cc1OC(F)(F)F)c1ccccc1.
What is the InChIKey of phenyl-bis[4-(2-phenylpropan-2-yloxy)-3-(trifluoromethoxy)phenyl]sulfanium?
The InChIKey is BKOOFTILKMHIGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H33F6O4S/c1-35(2,26-14-8-5-9-15-26)45-31-22-20-29(24-33(31)47-37(39,40)41)49(28-18-12-7-13-19-28)30-21-23-32(34(25-30)48-38(42,43)44)46-36(3,4)27-16-10-6-11-17-27/h5-25H,1-4H3/q+1.
What are the key properties of phenyl-bis[4-(2-phenylpropan-2-yloxy)-3-(trifluoromethoxy)phenyl]sulfanium?
phenyl-bis[4-(2-phenylpropan-2-yloxy)-3-(trifluoromethoxy)phenyl]sulfanium has a molecular weight of 699.73 g/mol, XLogP of 11.21, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl-bis[4-(2-phenylpropan-2-yloxy)-3-(trifluoromethoxy)phenyl]sulfanium is sourced from PubChem (CID 170523606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).