[[3-(pentafluoro-λ6-sulfanyl)phenyl]-diphenyl-λ4-sulfanyl] trifluoromethanesulfonate

C19H14F8O3S3 — CID 171802848

IUPAC[[3-(pentafluoro-λ6-sulfanyl)phenyl]-diphenyl-λ4-sulfanyl] trifluoromethanesulfonate
SMILESO=S(=O)(OS(c1ccccc1)(c1ccccc1)c1cccc(S(F)(F)(F)(F)F)c1)C(F)(F)F
InChIInChI=1S/C19H14F8O3S3/c20-19(21,22)32(28,29)30-31(15-8-3-1-4-9-15,16-10-5-2-6-11-16)17-12-7-13-18(14-17)33(23,24,25,26)27/h1-14H
InChIKeyJEXXHTMGKAIHMG-UHFFFAOYSA-N
MW538.50 g/mol
LogP8.41
Rot. Bonds6

About [[3-(pentafluoro-λ6-sulfanyl)phenyl]-diphenyl-λ4-sulfanyl] trifluoromethanesulfonate

[[3-(pentafluoro-λ6-sulfanyl)phenyl]-diphenyl-λ4-sulfanyl] trifluoromethanesulfonate (PubChem CID 171802848) has the molecular formula C19H14F8O3S3 and a molecular weight of 538.50 g/mol. Its IUPAC name is [[3-(pentafluoro-λ6-sulfanyl)phenyl]-diphenyl-λ4-sulfanyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[[3-(pentafluoro-λ6-sulfanyl)phenyl]-diphenyl-λ4-sulfanyl] trifluoromethanesulfonate
PubChem CID171802848
Molecular FormulaC19H14F8O3S3
Molecular Weight538.50 g/mol
Exact Mass538.00
IUPAC Name[[3-(pentafluoro-λ6-sulfanyl)phenyl]-diphenyl-λ4-sulfanyl] trifluoromethanesulfonate
SMILESO=S(=O)(OS(c1ccccc1)(c1ccccc1)c1cccc(S(F)(F)(F)(F)F)c1)C(F)(F)F
InChIInChI=1S/C19H14F8O3S3/c20-19(21,22)32(28,29)30-31(15-8-3-1-4-9-15,16-10-5-2-6-11-16)17-12-7-13-18(14-17)33(23,24,25,26)27/h1-14H
InChIKeyJEXXHTMGKAIHMG-UHFFFAOYSA-N
XLogP8.41
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.50
LogP ≤ 58.41
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 [[3-(pentafluoro-λ6-sulfanyl)phenyl]-diphenyl-λ4-sulfanyl] trifluoromethanesulfonate?
The IUPAC name of [[3-(pentafluoro-λ6-sulfanyl)phenyl]-diphenyl-λ4-sulfanyl] trifluoromethanesulfonate (CID 171802848) is [[3-(pentafluoro-λ6-sulfanyl)phenyl]-diphenyl-λ4-sulfanyl] trifluoromethanesulfonate.
What is the SMILES notation for [[3-(pentafluoro-λ6-sulfanyl)phenyl]-diphenyl-λ4-sulfanyl] trifluoromethanesulfonate?
The canonical SMILES for [[3-(pentafluoro-λ6-sulfanyl)phenyl]-diphenyl-λ4-sulfanyl] trifluoromethanesulfonate is O=S(=O)(OS(c1ccccc1)(c1ccccc1)c1cccc(S(F)(F)(F)(F)F)c1)C(F)(F)F.
What is the InChIKey of [[3-(pentafluoro-λ6-sulfanyl)phenyl]-diphenyl-λ4-sulfanyl] trifluoromethanesulfonate?
The InChIKey is JEXXHTMGKAIHMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F8O3S3/c20-19(21,22)32(28,29)30-31(15-8-3-1-4-9-15,16-10-5-2-6-11-16)17-12-7-13-18(14-17)33(23,24,25,26)27/h1-14H.
What are the key properties of [[3-(pentafluoro-λ6-sulfanyl)phenyl]-diphenyl-λ4-sulfanyl] trifluoromethanesulfonate?
[[3-(pentafluoro-λ6-sulfanyl)phenyl]-diphenyl-λ4-sulfanyl] trifluoromethanesulfonate has a molecular weight of 538.50 g/mol, XLogP of 8.41, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-(pentafluoro-λ6-sulfanyl)phenyl]-diphenyl-λ4-sulfanyl] trifluoromethanesulfonate is sourced from PubChem (CID 171802848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).