[dimethyl-(4-prop-2-enoxyphenyl)-λ4-sulfanyl] trifluoromethanesulfonate

C12H15F3O4S2 — CID 162405292

IUPAC[dimethyl-(4-prop-2-enoxyphenyl)-λ4-sulfanyl] trifluoromethanesulfonate
SMILESC=CCOc1ccc(S(C)(C)OS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C12H15F3O4S2/c1-4-9-18-10-5-7-11(8-6-10)20(2,3)19-21(16,17)12(13,14)15/h4-8H,1,9H2,2-3H3
InChIKeyOPSOCIHFNJGWNI-UHFFFAOYSA-N
MW344.38 g/mol
LogP3.46
Rot. Bonds6

About [dimethyl-(4-prop-2-enoxyphenyl)-λ4-sulfanyl] trifluoromethanesulfonate

[dimethyl-(4-prop-2-enoxyphenyl)-λ4-sulfanyl] trifluoromethanesulfonate (PubChem CID 162405292) has the molecular formula C12H15F3O4S2 and a molecular weight of 344.38 g/mol. Its IUPAC name is [dimethyl-(4-prop-2-enoxyphenyl)-λ4-sulfanyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[dimethyl-(4-prop-2-enoxyphenyl)-λ4-sulfanyl] trifluoromethanesulfonate
PubChem CID162405292
Molecular FormulaC12H15F3O4S2
Molecular Weight344.38 g/mol
Exact Mass344.04
IUPAC Name[dimethyl-(4-prop-2-enoxyphenyl)-λ4-sulfanyl] trifluoromethanesulfonate
SMILESC=CCOc1ccc(S(C)(C)OS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C12H15F3O4S2/c1-4-9-18-10-5-7-11(8-6-10)20(2,3)19-21(16,17)12(13,14)15/h4-8H,1,9H2,2-3H3
InChIKeyOPSOCIHFNJGWNI-UHFFFAOYSA-N
XLogP3.46
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.38
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[dimethyl(phenyl)-λ4-sulfanyl] trifluoromethanesulfonate
CID 12977680
N,N-diethyl-4-prop-2-enoxybenzenesulfonamide
CID 141457908
benzene;4-prop-2-enoxybenzoic acid
CID 174857047
1-fluorosulfonyloxy-4-prop-2-enoxybenzene
CID 168819364
N-(4-prop-2-enoxyphenyl)methanesulfonamide
CID 15675894
N-(4-ethoxyphenyl)-4-prop-2-enoxybenzenesulfonamide
CID 141457924
(1R)-2,2,2-trifluoro-1-(4-prop-2-enoxyphenyl)ethanol
CID 71494810
[4-(4-acetyloxyphenyl)sulfonylphenyl] acetate;tert-butyl [4-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]sulfonylphenyl] carbonate;1-prop-2-enoxy-4-(4-prop-2-enoxyphenyl)sulfonylbenzene
CID 161158431
(4-prop-2-enoxyphenyl)methanetriol
CID 57095979
N-(2-fluorophenyl)-4-prop-2-enoxybenzenesulfonamide
CID 141457904
sodium;prop-2-enoxybenzene;2-sulfoacetate
CID 134278126
phenol;4-prop-2-enoxyphenol
CID 70303777

Frequently Asked Questions

What is the IUPAC name of [dimethyl-(4-prop-2-enoxyphenyl)-λ4-sulfanyl] trifluoromethanesulfonate?
The IUPAC name of [dimethyl-(4-prop-2-enoxyphenyl)-λ4-sulfanyl] trifluoromethanesulfonate (CID 162405292) is [dimethyl-(4-prop-2-enoxyphenyl)-λ4-sulfanyl] trifluoromethanesulfonate.
What is the SMILES notation for [dimethyl-(4-prop-2-enoxyphenyl)-λ4-sulfanyl] trifluoromethanesulfonate?
The canonical SMILES for [dimethyl-(4-prop-2-enoxyphenyl)-λ4-sulfanyl] trifluoromethanesulfonate is C=CCOc1ccc(S(C)(C)OS(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of [dimethyl-(4-prop-2-enoxyphenyl)-λ4-sulfanyl] trifluoromethanesulfonate?
The InChIKey is OPSOCIHFNJGWNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3O4S2/c1-4-9-18-10-5-7-11(8-6-10)20(2,3)19-21(16,17)12(13,14)15/h4-8H,1,9H2,2-3H3.
What are the key properties of [dimethyl-(4-prop-2-enoxyphenyl)-λ4-sulfanyl] trifluoromethanesulfonate?
[dimethyl-(4-prop-2-enoxyphenyl)-λ4-sulfanyl] trifluoromethanesulfonate has a molecular weight of 344.38 g/mol, XLogP of 3.46, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [dimethyl-(4-prop-2-enoxyphenyl)-λ4-sulfanyl] trifluoromethanesulfonate is sourced from PubChem (CID 162405292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).