(triphenyl-lambda4-sulfanyl) trifluoromethanesulfonate

C19H15F3O3S2 — CID 12932027

IUPAC(triphenyl-lambda4-sulfanyl) trifluoromethanesulfonate
SMILESO=S(=O)(OS(c1ccccc1)(c1ccccc1)c1ccccc1)C(F)(F)F
InChIInChI=1S/C19H15F3O3S2/c20-19(21,22)27(23,24)25-26(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H
InChIKeyHWRBNPSWISJNQU-UHFFFAOYSA-N
MW412.45 g/mol
LogP5.75
Rot. Bonds5

About (triphenyl-lambda4-sulfanyl) trifluoromethanesulfonate

(triphenyl-lambda4-sulfanyl) trifluoromethanesulfonate (PubChem CID 12932027) has the molecular formula C19H15F3O3S2 and a molecular weight of 412.45 g/mol. Its IUPAC name is (triphenyl-lambda4-sulfanyl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(triphenyl-lambda4-sulfanyl) trifluoromethanesulfonate
PubChem CID12932027
Molecular FormulaC19H15F3O3S2
Molecular Weight412.45 g/mol
Exact Mass412.04
IUPAC Name(triphenyl-lambda4-sulfanyl) trifluoromethanesulfonate
SMILESO=S(=O)(OS(c1ccccc1)(c1ccccc1)c1ccccc1)C(F)(F)F
InChIInChI=1S/C19H15F3O3S2/c20-19(21,22)27(23,24)25-26(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H
InChIKeyHWRBNPSWISJNQU-UHFFFAOYSA-N
XLogP5.75
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.45
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (triphenyl-lambda4-sulfanyl) trifluoromethanesulfonate?
The IUPAC name of (triphenyl-lambda4-sulfanyl) trifluoromethanesulfonate (CID 12932027) is (triphenyl-lambda4-sulfanyl) trifluoromethanesulfonate.
What is the SMILES notation for (triphenyl-lambda4-sulfanyl) trifluoromethanesulfonate?
The canonical SMILES for (triphenyl-lambda4-sulfanyl) trifluoromethanesulfonate is O=S(=O)(OS(c1ccccc1)(c1ccccc1)c1ccccc1)C(F)(F)F.
What is the InChIKey of (triphenyl-lambda4-sulfanyl) trifluoromethanesulfonate?
The InChIKey is HWRBNPSWISJNQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3O3S2/c20-19(21,22)27(23,24)25-26(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H.
What are the key properties of (triphenyl-lambda4-sulfanyl) trifluoromethanesulfonate?
(triphenyl-lambda4-sulfanyl) trifluoromethanesulfonate has a molecular weight of 412.45 g/mol, XLogP of 5.75, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (triphenyl-lambda4-sulfanyl) trifluoromethanesulfonate is sourced from PubChem (CID 12932027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).