[methoxy(diphenyl)-λ4-sulfanyl] trifluoromethanesulfonate

C14H13F3O4S2 — CID 139886940

IUPAC[methoxy(diphenyl)-λ4-sulfanyl] trifluoromethanesulfonate
SMILESCOS(OS(=O)(=O)C(F)(F)F)(c1ccccc1)c1ccccc1
InChIInChI=1S/C14H13F3O4S2/c1-20-22(12-8-4-2-5-9-12,13-10-6-3-7-11-13)21-23(18,19)14(15,16)17/h2-11H,1H3
InChIKeyQVSSOLZZTFNJNM-UHFFFAOYSA-N
MW366.38 g/mol
LogP4.25
Rot. Bonds5

About [methoxy(diphenyl)-λ4-sulfanyl] trifluoromethanesulfonate

[methoxy(diphenyl)-λ4-sulfanyl] trifluoromethanesulfonate (PubChem CID 139886940) has the molecular formula C14H13F3O4S2 and a molecular weight of 366.38 g/mol. Its IUPAC name is [methoxy(diphenyl)-λ4-sulfanyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[methoxy(diphenyl)-λ4-sulfanyl] trifluoromethanesulfonate
PubChem CID139886940
Molecular FormulaC14H13F3O4S2
Molecular Weight366.38 g/mol
Exact Mass366.02
IUPAC Name[methoxy(diphenyl)-λ4-sulfanyl] trifluoromethanesulfonate
SMILESCOS(OS(=O)(=O)C(F)(F)F)(c1ccccc1)c1ccccc1
InChIInChI=1S/C14H13F3O4S2/c1-20-22(12-8-4-2-5-9-12,13-10-6-3-7-11-13)21-23(18,19)14(15,16)17/h2-11H,1H3
InChIKeyQVSSOLZZTFNJNM-UHFFFAOYSA-N
XLogP4.25
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.38
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Diphenyl sulfone
CID 31386
1,1'-(1,2-Ethanediylbis(sulfonyl))bis(benzene)
CID 69036
Benzene, 1,1'-sulfonylbis(4-fluoro-
CID 67842
1-Fluoro-4-(phenylsulphonyl)benzene
CID 67556
Benzenesulfonic acid, 3-(phenylsulfonyl)-, potassium salt (1:1)
CID 23686562
Sulfonium, triphenyl-, 1,1,1-trifluoromethanesulfonate (1:1)
CID 11729320
Triphenylsulfonium nonafluorobutanesulfonate
CID 16216936
1,1-Bis(phenylsulfonyl)ethylene
CID 305569
(2-Bromoethyl)diphenylsulfonium Trifluoromethanesulfonate
CID 25193077
1,1'-(2-Butene-1,2-diyldisulfonyl)dibenzene
CID 886377
1,1'-(Ethane-1,1-diyldisulfonyl)dibenzene
CID 279783
4,4'-Thiodibenzenesulfonic acid
CID 409137

Frequently Asked Questions

What is the IUPAC name of [methoxy(diphenyl)-λ4-sulfanyl] trifluoromethanesulfonate?
The IUPAC name of [methoxy(diphenyl)-λ4-sulfanyl] trifluoromethanesulfonate (CID 139886940) is [methoxy(diphenyl)-λ4-sulfanyl] trifluoromethanesulfonate.
What is the SMILES notation for [methoxy(diphenyl)-λ4-sulfanyl] trifluoromethanesulfonate?
The canonical SMILES for [methoxy(diphenyl)-λ4-sulfanyl] trifluoromethanesulfonate is COS(OS(=O)(=O)C(F)(F)F)(c1ccccc1)c1ccccc1.
What is the InChIKey of [methoxy(diphenyl)-λ4-sulfanyl] trifluoromethanesulfonate?
The InChIKey is QVSSOLZZTFNJNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3O4S2/c1-20-22(12-8-4-2-5-9-12,13-10-6-3-7-11-13)21-23(18,19)14(15,16)17/h2-11H,1H3.
What are the key properties of [methoxy(diphenyl)-λ4-sulfanyl] trifluoromethanesulfonate?
[methoxy(diphenyl)-λ4-sulfanyl] trifluoromethanesulfonate has a molecular weight of 366.38 g/mol, XLogP of 4.25, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [methoxy(diphenyl)-λ4-sulfanyl] trifluoromethanesulfonate is sourced from PubChem (CID 139886940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).