2-[tert-butyl(diphenyl)-λ4-sulfanyl]oxyethyl trifluoromethanesulfonate

C19H23F3O4S2 — CID 145012995

IUPAC2-[tert-butyl(diphenyl)-λ4-sulfanyl]oxyethyl trifluoromethanesulfonate
SMILESCC(C)(C)S(OCCOS(=O)(=O)C(F)(F)F)(c1ccccc1)c1ccccc1
InChIInChI=1S/C19H23F3O4S2/c1-18(2,3)27(16-10-6-4-7-11-16,17-12-8-5-9-13-17)25-14-15-26-28(23,24)19(20,21)22/h4-13H,14-15H2,1-3H3
InChIKeyVNJOAEUTKQPQSS-UHFFFAOYSA-N
MW436.52 g/mol
LogP5.51
Rot. Bonds7

About 2-[tert-butyl(diphenyl)-λ4-sulfanyl]oxyethyl trifluoromethanesulfonate

2-[tert-butyl(diphenyl)-λ4-sulfanyl]oxyethyl trifluoromethanesulfonate (PubChem CID 145012995) has the molecular formula C19H23F3O4S2 and a molecular weight of 436.52 g/mol. Its IUPAC name is 2-[tert-butyl(diphenyl)-λ4-sulfanyl]oxyethyl trifluoromethanesulfonate.

Molecular Properties

Compound Name2-[tert-butyl(diphenyl)-λ4-sulfanyl]oxyethyl trifluoromethanesulfonate
PubChem CID145012995
Molecular FormulaC19H23F3O4S2
Molecular Weight436.52 g/mol
Exact Mass436.10
IUPAC Name2-[tert-butyl(diphenyl)-λ4-sulfanyl]oxyethyl trifluoromethanesulfonate
SMILESCC(C)(C)S(OCCOS(=O)(=O)C(F)(F)F)(c1ccccc1)c1ccccc1
InChIInChI=1S/C19H23F3O4S2/c1-18(2,3)27(16-10-6-4-7-11-16,17-12-8-5-9-13-17)25-14-15-26-28(23,24)19(20,21)22/h4-13H,14-15H2,1-3H3
InChIKeyVNJOAEUTKQPQSS-UHFFFAOYSA-N
XLogP5.51
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.52
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

Diphenyl(trifluoromethyl)sulfanium trifluoromethanesulfonate
CID 18401167
[Methyl(diphenyl)-lambda4-sulfanyl] trifluoromethanesulfonate
CID 12641136
(Triphenyl-lambda4-sulfanyl) trifluoromethanesulfonate
CID 12932027
[Diphenyl(trifluoromethyl)-lambda4-sulfanyl] trifluoromethanesulfonate
CID 15373452
Methyldiphenylsulfonium trifluoromethansulfonate
CID 23094307
[Ethenyl(diphenyl)-lambda4-sulfanyl] trifluoromethanesulfonate
CID 87266301
Diphenyl(trifluoromethylsulfonyloxy)sulfanium
CID 88006756
[Diphenyl(trifluoromethylsulfonyloxy)-lambda4-sulfanyl] trifluoromethanesulfonate
CID 134934355
Ethane-1,2-diyl bis(4-fluorobenzenesulfonate)
CID 234455
2-(Benzenesulfonyl)ethyl trifluoromethanesulfonate
CID 10781786
[Diphenyl(trimethylsilylmethyl)-lambda4-sulfanyl] trifluoromethanesulfonate
CID 14943478
4-Fluoro-4,4-bis(phenylsulfonyl)-2-butanol
CID 16083399

Frequently Asked Questions

What is the IUPAC name of 2-[tert-butyl(diphenyl)-λ4-sulfanyl]oxyethyl trifluoromethanesulfonate?
The IUPAC name of 2-[tert-butyl(diphenyl)-λ4-sulfanyl]oxyethyl trifluoromethanesulfonate (CID 145012995) is 2-[tert-butyl(diphenyl)-λ4-sulfanyl]oxyethyl trifluoromethanesulfonate.
What is the SMILES notation for 2-[tert-butyl(diphenyl)-λ4-sulfanyl]oxyethyl trifluoromethanesulfonate?
The canonical SMILES for 2-[tert-butyl(diphenyl)-λ4-sulfanyl]oxyethyl trifluoromethanesulfonate is CC(C)(C)S(OCCOS(=O)(=O)C(F)(F)F)(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[tert-butyl(diphenyl)-λ4-sulfanyl]oxyethyl trifluoromethanesulfonate?
The InChIKey is VNJOAEUTKQPQSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F3O4S2/c1-18(2,3)27(16-10-6-4-7-11-16,17-12-8-5-9-13-17)25-14-15-26-28(23,24)19(20,21)22/h4-13H,14-15H2,1-3H3.
What are the key properties of 2-[tert-butyl(diphenyl)-λ4-sulfanyl]oxyethyl trifluoromethanesulfonate?
2-[tert-butyl(diphenyl)-λ4-sulfanyl]oxyethyl trifluoromethanesulfonate has a molecular weight of 436.52 g/mol, XLogP of 5.51, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[tert-butyl(diphenyl)-λ4-sulfanyl]oxyethyl trifluoromethanesulfonate is sourced from PubChem (CID 145012995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).