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

C50H35F3O5S — CID 87484745

IUPACdiphenyl-[4-(trifluoromethyl)phenyl]sulfanium;3,4,5-triphenoxy-2-phenylbenzoate
SMILESFC(F)(F)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C([O-])c1cc(Oc2ccccc2)c(Oc2ccccc2)c(Oc2ccccc2)c1-c1ccccc1
InChIInChI=1S/C31H22O5.C19H14F3S/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;20-19(21,22)15-11-13-18(14-12-15)23(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-21H,(H,32,33);1-14H/q;+1/p-1
InChIKeyQZVXZTQEZSMLHQ-UHFFFAOYSA-M
MW804.89 g/mol
LogP12.89
Rot. Bonds11

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

diphenyl-[4-(trifluoromethyl)phenyl]sulfanium;3,4,5-triphenoxy-2-phenylbenzoate (PubChem CID 87484745) has the molecular formula C50H35F3O5S and a molecular weight of 804.89 g/mol. Its IUPAC name is diphenyl-[4-(trifluoromethyl)phenyl]sulfanium;3,4,5-triphenoxy-2-phenylbenzoate.

Molecular Properties

Compound Namediphenyl-[4-(trifluoromethyl)phenyl]sulfanium;3,4,5-triphenoxy-2-phenylbenzoate
PubChem CID87484745
Molecular FormulaC50H35F3O5S
Molecular Weight804.89 g/mol
Exact Mass804.22
IUPAC Namediphenyl-[4-(trifluoromethyl)phenyl]sulfanium;3,4,5-triphenoxy-2-phenylbenzoate
SMILESFC(F)(F)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C([O-])c1cc(Oc2ccccc2)c(Oc2ccccc2)c(Oc2ccccc2)c1-c1ccccc1
InChIInChI=1S/C31H22O5.C19H14F3S/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;20-19(21,22)15-11-13-18(14-12-15)23(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-21H,(H,32,33);1-14H/q;+1/p-1
InChIKeyQZVXZTQEZSMLHQ-UHFFFAOYSA-M
XLogP12.89
TPSA67.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.89
LogP ≤ 512.89
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 diphenyl-[4-(trifluoromethyl)phenyl]sulfanium;3,4,5-triphenoxy-2-phenylbenzoate?
The IUPAC name of diphenyl-[4-(trifluoromethyl)phenyl]sulfanium;3,4,5-triphenoxy-2-phenylbenzoate (CID 87484745) is diphenyl-[4-(trifluoromethyl)phenyl]sulfanium;3,4,5-triphenoxy-2-phenylbenzoate.
What is the SMILES notation for diphenyl-[4-(trifluoromethyl)phenyl]sulfanium;3,4,5-triphenoxy-2-phenylbenzoate?
The canonical SMILES for diphenyl-[4-(trifluoromethyl)phenyl]sulfanium;3,4,5-triphenoxy-2-phenylbenzoate is FC(F)(F)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C([O-])c1cc(Oc2ccccc2)c(Oc2ccccc2)c(Oc2ccccc2)c1-c1ccccc1.
What is the InChIKey of diphenyl-[4-(trifluoromethyl)phenyl]sulfanium;3,4,5-triphenoxy-2-phenylbenzoate?
The InChIKey is QZVXZTQEZSMLHQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H22O5.C19H14F3S/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;20-19(21,22)15-11-13-18(14-12-15)23(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-21H,(H,32,33);1-14H/q;+1/p-1.
What are the key properties of diphenyl-[4-(trifluoromethyl)phenyl]sulfanium;3,4,5-triphenoxy-2-phenylbenzoate?
diphenyl-[4-(trifluoromethyl)phenyl]sulfanium;3,4,5-triphenoxy-2-phenylbenzoate has a molecular weight of 804.89 g/mol, XLogP of 12.89, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diphenyl-[4-(trifluoromethyl)phenyl]sulfanium;3,4,5-triphenoxy-2-phenylbenzoate is sourced from PubChem (CID 87484745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).