diphenyl-(3,4,5-trifluorophenyl)sulfanium

C18H12F3S+ — CID 164747298

IUPACdiphenyl-(3,4,5-trifluorophenyl)sulfanium
SMILESFc1cc([S+](c2ccccc2)c2ccccc2)cc(F)c1F
InChIInChI=1S/C18H12F3S/c19-16-11-15(12-17(20)18(16)21)22(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-12H/q+1
InChIKeyNBLZBLQUYCNDPW-UHFFFAOYSA-N
MW317.36 g/mol
LogP5.20
Rot. Bonds3

About diphenyl-(3,4,5-trifluorophenyl)sulfanium

diphenyl-(3,4,5-trifluorophenyl)sulfanium (PubChem CID 164747298) has the molecular formula C18H12F3S+ and a molecular weight of 317.36 g/mol. Its IUPAC name is diphenyl-(3,4,5-trifluorophenyl)sulfanium.

Molecular Properties

Compound Namediphenyl-(3,4,5-trifluorophenyl)sulfanium
PubChem CID164747298
Molecular FormulaC18H12F3S+
Molecular Weight317.36 g/mol
Exact Mass317.06
IUPAC Namediphenyl-(3,4,5-trifluorophenyl)sulfanium
SMILESFc1cc([S+](c2ccccc2)c2ccccc2)cc(F)c1F
InChIInChI=1S/C18H12F3S/c19-16-11-15(12-17(20)18(16)21)22(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-12H/q+1
InChIKeyNBLZBLQUYCNDPW-UHFFFAOYSA-N
XLogP5.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.36
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diphenyl-(3,4,5-trifluorophenyl)sulfanium?
The IUPAC name of diphenyl-(3,4,5-trifluorophenyl)sulfanium (CID 164747298) is diphenyl-(3,4,5-trifluorophenyl)sulfanium.
What is the SMILES notation for diphenyl-(3,4,5-trifluorophenyl)sulfanium?
The canonical SMILES for diphenyl-(3,4,5-trifluorophenyl)sulfanium is Fc1cc([S+](c2ccccc2)c2ccccc2)cc(F)c1F.
What is the InChIKey of diphenyl-(3,4,5-trifluorophenyl)sulfanium?
The InChIKey is NBLZBLQUYCNDPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F3S/c19-16-11-15(12-17(20)18(16)21)22(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-12H/q+1.
What are the key properties of diphenyl-(3,4,5-trifluorophenyl)sulfanium?
diphenyl-(3,4,5-trifluorophenyl)sulfanium has a molecular weight of 317.36 g/mol, XLogP of 5.20, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for diphenyl-(3,4,5-trifluorophenyl)sulfanium is sourced from PubChem (CID 164747298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).