phenyl-bis[4-(trifluoromethyl)phenyl]sulfanium;3,4,5-triphenoxy-2-phenylbenzoate

C51H34F6O5S — CID 87483363

IUPACphenyl-bis[4-(trifluoromethyl)phenyl]sulfanium;3,4,5-triphenoxy-2-phenylbenzoate
SMILESFC(F)(F)c1ccc([S+](c2ccccc2)c2ccc(C(F)(F)F)cc2)cc1.O=C([O-])c1cc(Oc2ccccc2)c(Oc2ccccc2)c(Oc2ccccc2)c1-c1ccccc1
InChIInChI=1S/C31H22O5.C20H13F6S/c32-31(33)26-21-27(34-23-15-7-2-8-16-23)29(35-24-17-9-3-10-18-24)30(36-25-19-11-4-12-20-25)28(26)22-13-5-1-6-14-22;21-19(22,23)14-6-10-17(11-7-14)27(16-4-2-1-3-5-16)18-12-8-15(9-13-18)20(24,25)26/h1-21H,(H,32,33);1-13H/q;+1/p-1
InChIKeyYOSPNFGGCHVNGP-UHFFFAOYSA-M
MW872.88 g/mol
LogP13.91
Rot. Bonds11

About phenyl-bis[4-(trifluoromethyl)phenyl]sulfanium;3,4,5-triphenoxy-2-phenylbenzoate

phenyl-bis[4-(trifluoromethyl)phenyl]sulfanium;3,4,5-triphenoxy-2-phenylbenzoate (PubChem CID 87483363) has the molecular formula C51H34F6O5S and a molecular weight of 872.88 g/mol. Its IUPAC name is phenyl-bis[4-(trifluoromethyl)phenyl]sulfanium;3,4,5-triphenoxy-2-phenylbenzoate.

Molecular Properties

Compound Namephenyl-bis[4-(trifluoromethyl)phenyl]sulfanium;3,4,5-triphenoxy-2-phenylbenzoate
PubChem CID87483363
Molecular FormulaC51H34F6O5S
Molecular Weight872.88 g/mol
Exact Mass872.20
IUPAC Namephenyl-bis[4-(trifluoromethyl)phenyl]sulfanium;3,4,5-triphenoxy-2-phenylbenzoate
SMILESFC(F)(F)c1ccc([S+](c2ccccc2)c2ccc(C(F)(F)F)cc2)cc1.O=C([O-])c1cc(Oc2ccccc2)c(Oc2ccccc2)c(Oc2ccccc2)c1-c1ccccc1
InChIInChI=1S/C31H22O5.C20H13F6S/c32-31(33)26-21-27(34-23-15-7-2-8-16-23)29(35-24-17-9-3-10-18-24)30(36-25-19-11-4-12-20-25)28(26)22-13-5-1-6-14-22;21-19(22,23)14-6-10-17(11-7-14)27(16-4-2-1-3-5-16)18-12-8-15(9-13-18)20(24,25)26/h1-21H,(H,32,33);1-13H/q;+1/p-1
InChIKeyYOSPNFGGCHVNGP-UHFFFAOYSA-M
XLogP13.91
TPSA67.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500872.88
LogP ≤ 513.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of phenyl-bis[4-(trifluoromethyl)phenyl]sulfanium;3,4,5-triphenoxy-2-phenylbenzoate?
The IUPAC name of phenyl-bis[4-(trifluoromethyl)phenyl]sulfanium;3,4,5-triphenoxy-2-phenylbenzoate (CID 87483363) is phenyl-bis[4-(trifluoromethyl)phenyl]sulfanium;3,4,5-triphenoxy-2-phenylbenzoate.
What is the SMILES notation for phenyl-bis[4-(trifluoromethyl)phenyl]sulfanium;3,4,5-triphenoxy-2-phenylbenzoate?
The canonical SMILES for phenyl-bis[4-(trifluoromethyl)phenyl]sulfanium;3,4,5-triphenoxy-2-phenylbenzoate is FC(F)(F)c1ccc([S+](c2ccccc2)c2ccc(C(F)(F)F)cc2)cc1.O=C([O-])c1cc(Oc2ccccc2)c(Oc2ccccc2)c(Oc2ccccc2)c1-c1ccccc1.
What is the InChIKey of phenyl-bis[4-(trifluoromethyl)phenyl]sulfanium;3,4,5-triphenoxy-2-phenylbenzoate?
The InChIKey is YOSPNFGGCHVNGP-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H22O5.C20H13F6S/c32-31(33)26-21-27(34-23-15-7-2-8-16-23)29(35-24-17-9-3-10-18-24)30(36-25-19-11-4-12-20-25)28(26)22-13-5-1-6-14-22;21-19(22,23)14-6-10-17(11-7-14)27(16-4-2-1-3-5-16)18-12-8-15(9-13-18)20(24,25)26/h1-21H,(H,32,33);1-13H/q;+1/p-1.
What are the key properties of phenyl-bis[4-(trifluoromethyl)phenyl]sulfanium;3,4,5-triphenoxy-2-phenylbenzoate?
phenyl-bis[4-(trifluoromethyl)phenyl]sulfanium;3,4,5-triphenoxy-2-phenylbenzoate has a molecular weight of 872.88 g/mol, XLogP of 13.91, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl-bis[4-(trifluoromethyl)phenyl]sulfanium;3,4,5-triphenoxy-2-phenylbenzoate is sourced from PubChem (CID 87483363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).