diphenyl-[4-(trifluoromethoxycarbonyl)phenyl]sulfanium

C20H14F3O2S+ — CID 163644159

IUPACdiphenyl-[4-(trifluoromethoxycarbonyl)phenyl]sulfanium
SMILESO=C(OC(F)(F)F)c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C20H14F3O2S/c21-20(22,23)25-19(24)15-11-13-18(14-12-15)26(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-14H/q+1
InChIKeyIGUQPNMGLBKKHW-UHFFFAOYSA-N
MW375.39 g/mol
LogP5.46
Rot. Bonds4

About diphenyl-[4-(trifluoromethoxycarbonyl)phenyl]sulfanium

diphenyl-[4-(trifluoromethoxycarbonyl)phenyl]sulfanium (PubChem CID 163644159) has the molecular formula C20H14F3O2S+ and a molecular weight of 375.39 g/mol. Its IUPAC name is diphenyl-[4-(trifluoromethoxycarbonyl)phenyl]sulfanium.

Molecular Properties

Compound Namediphenyl-[4-(trifluoromethoxycarbonyl)phenyl]sulfanium
PubChem CID163644159
Molecular FormulaC20H14F3O2S+
Molecular Weight375.39 g/mol
Exact Mass375.07
IUPAC Namediphenyl-[4-(trifluoromethoxycarbonyl)phenyl]sulfanium
SMILESO=C(OC(F)(F)F)c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C20H14F3O2S/c21-20(22,23)25-19(24)15-11-13-18(14-12-15)26(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-14H/q+1
InChIKeyIGUQPNMGLBKKHW-UHFFFAOYSA-N
XLogP5.46
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.39
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(trifluoromethoxycarbonyl)phenyl]sulfanium?
The IUPAC name of diphenyl-[4-(trifluoromethoxycarbonyl)phenyl]sulfanium (CID 163644159) is diphenyl-[4-(trifluoromethoxycarbonyl)phenyl]sulfanium.
What is the SMILES notation for diphenyl-[4-(trifluoromethoxycarbonyl)phenyl]sulfanium?
The canonical SMILES for diphenyl-[4-(trifluoromethoxycarbonyl)phenyl]sulfanium is O=C(OC(F)(F)F)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of diphenyl-[4-(trifluoromethoxycarbonyl)phenyl]sulfanium?
The InChIKey is IGUQPNMGLBKKHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F3O2S/c21-20(22,23)25-19(24)15-11-13-18(14-12-15)26(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-14H/q+1.
What are the key properties of diphenyl-[4-(trifluoromethoxycarbonyl)phenyl]sulfanium?
diphenyl-[4-(trifluoromethoxycarbonyl)phenyl]sulfanium has a molecular weight of 375.39 g/mol, XLogP of 5.46, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for diphenyl-[4-(trifluoromethoxycarbonyl)phenyl]sulfanium is sourced from PubChem (CID 163644159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).