[3-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)phenyl] trifluoromethanesulfonate

C12H11F3O6S — CID 20823782

IUPAC[3-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)phenyl] trifluoromethanesulfonate
SMILESCC1(C)OC(=O)C(c2cccc(OS(=O)(=O)C(F)(F)F)c2)O1
InChIInChI=1S/C12H11F3O6S/c1-11(2)19-9(10(16)20-11)7-4-3-5-8(6-7)21-22(17,18)12(13,14)15/h3-6,9H,1-2H3
InChIKeyOCHRMEQQFBILCN-UHFFFAOYSA-N
MW340.28 g/mol
LogP2.27
Rot. Bonds3

About [3-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)phenyl] trifluoromethanesulfonate

[3-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)phenyl] trifluoromethanesulfonate (PubChem CID 20823782) has the molecular formula C12H11F3O6S and a molecular weight of 340.28 g/mol. Its IUPAC name is [3-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[3-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)phenyl] trifluoromethanesulfonate
PubChem CID20823782
Molecular FormulaC12H11F3O6S
Molecular Weight340.28 g/mol
Exact Mass340.02
IUPAC Name[3-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)phenyl] trifluoromethanesulfonate
SMILESCC1(C)OC(=O)C(c2cccc(OS(=O)(=O)C(F)(F)F)c2)O1
InChIInChI=1S/C12H11F3O6S/c1-11(2)19-9(10(16)20-11)7-4-3-5-8(6-7)21-22(17,18)12(13,14)15/h3-6,9H,1-2H3
InChIKeyOCHRMEQQFBILCN-UHFFFAOYSA-N
XLogP2.27
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.28
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Mandelic acid, 3-hydroxy, DCTFA-acetate
CID 528911
m-Hydroxymandelic acid, TFA-ME
CID 91749149
Methyl 3-(trifluoromethylsulfonyloxy)phenylacetate
CID 10804000
Ethyl m-(trifluoromethanesulfonyloxy)phenylacetate
CID 14986694
Ethyl 2-isopropoxy-3-(3-[(trifluoromethyl)sulfonyl]oxyphenyl)propanoate
CID 57719687
Ethyl 2-(2-fluoro-3-methoxyphenyl)-2-((methylsulfonyl)oxy)acetate
CID 58239304
Ethyl (3-methoxy-4-{[(trifluoromethyl)sulfonyl]oxy}phenyl)acetate
CID 58820079
Methyl 2-methoxy-3-[3-(trifluoromethylsulfonyloxy)phenyl]propanoate
CID 58822887
(3-Trifluoromethanesulfonyloxy-phenyl)-acetic acid benzyl ester
CID 59820266
(RS)-(2,6-difluoro-3-hydroxy-phenyl)-ethoxy-acetic acid ethyl ester
CID 69290130
(RS)-(2,6-difluoro-3-hydroxy-phenyl)-methoxy-acetic acid ethyl ester
CID 69290294
(RS)-(2,6-difluoro-4-trifluoromethanesulfonyloxy-phenyl)-ethoxy-acetic acid ethyl ester
CID 86593050

Frequently Asked Questions

What is the IUPAC name of [3-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)phenyl] trifluoromethanesulfonate?
The IUPAC name of [3-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)phenyl] trifluoromethanesulfonate (CID 20823782) is [3-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [3-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)phenyl] trifluoromethanesulfonate?
The canonical SMILES for [3-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)phenyl] trifluoromethanesulfonate is CC1(C)OC(=O)C(c2cccc(OS(=O)(=O)C(F)(F)F)c2)O1.
What is the InChIKey of [3-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)phenyl] trifluoromethanesulfonate?
The InChIKey is OCHRMEQQFBILCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3O6S/c1-11(2)19-9(10(16)20-11)7-4-3-5-8(6-7)21-22(17,18)12(13,14)15/h3-6,9H,1-2H3.
What are the key properties of [3-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)phenyl] trifluoromethanesulfonate?
[3-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)phenyl] trifluoromethanesulfonate has a molecular weight of 340.28 g/mol, XLogP of 2.27, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 20823782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).