[3-(4-hydroxyphenyl)-2,3-dimethylbutan-2-yl] acetate;trifluoromethylsulfonyl trifluoromethanesulfonate

C16H20F6O8S2 — CID 90877791

IUPAC[3-(4-hydroxyphenyl)-2,3-dimethylbutan-2-yl] acetate;trifluoromethylsulfonyl trifluoromethanesulfonate
SMILESCC(=O)OC(C)(C)C(C)(C)c1ccc(O)cc1.O=S(=O)(OS(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C14H20O3.C2F6O5S2/c1-10(15)17-14(4,5)13(2,3)11-6-8-12(16)9-7-11;3-1(4,5)14(9,10)13-15(11,12)2(6,7)8/h6-9,16H,1-5H3;
InChIKeyGRYZMWJYQUZWQP-UHFFFAOYSA-N
MW518.45 g/mol
LogP3.71
Rot. Bonds5

About [3-(4-hydroxyphenyl)-2,3-dimethylbutan-2-yl] acetate;trifluoromethylsulfonyl trifluoromethanesulfonate

[3-(4-hydroxyphenyl)-2,3-dimethylbutan-2-yl] acetate;trifluoromethylsulfonyl trifluoromethanesulfonate (PubChem CID 90877791) has the molecular formula C16H20F6O8S2 and a molecular weight of 518.45 g/mol. Its IUPAC name is [3-(4-hydroxyphenyl)-2,3-dimethylbutan-2-yl] acetate;trifluoromethylsulfonyl trifluoromethanesulfonate.

Molecular Properties

Compound Name[3-(4-hydroxyphenyl)-2,3-dimethylbutan-2-yl] acetate;trifluoromethylsulfonyl trifluoromethanesulfonate
PubChem CID90877791
Molecular FormulaC16H20F6O8S2
Molecular Weight518.45 g/mol
Exact Mass518.05
IUPAC Name[3-(4-hydroxyphenyl)-2,3-dimethylbutan-2-yl] acetate;trifluoromethylsulfonyl trifluoromethanesulfonate
SMILESCC(=O)OC(C)(C)C(C)(C)c1ccc(O)cc1.O=S(=O)(OS(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C14H20O3.C2F6O5S2/c1-10(15)17-14(4,5)13(2,3)11-6-8-12(16)9-7-11;3-1(4,5)14(9,10)13-15(11,12)2(6,7)8/h6-9,16H,1-5H3;
InChIKeyGRYZMWJYQUZWQP-UHFFFAOYSA-N
XLogP3.71
TPSA124.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.45
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-(4-hydroxyphenyl)-2,3-dimethylbutan-2-yl] acetate;trifluoromethylsulfonyl trifluoromethanesulfonate?
The IUPAC name of [3-(4-hydroxyphenyl)-2,3-dimethylbutan-2-yl] acetate;trifluoromethylsulfonyl trifluoromethanesulfonate (CID 90877791) is [3-(4-hydroxyphenyl)-2,3-dimethylbutan-2-yl] acetate;trifluoromethylsulfonyl trifluoromethanesulfonate.
What is the SMILES notation for [3-(4-hydroxyphenyl)-2,3-dimethylbutan-2-yl] acetate;trifluoromethylsulfonyl trifluoromethanesulfonate?
The canonical SMILES for [3-(4-hydroxyphenyl)-2,3-dimethylbutan-2-yl] acetate;trifluoromethylsulfonyl trifluoromethanesulfonate is CC(=O)OC(C)(C)C(C)(C)c1ccc(O)cc1.O=S(=O)(OS(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of [3-(4-hydroxyphenyl)-2,3-dimethylbutan-2-yl] acetate;trifluoromethylsulfonyl trifluoromethanesulfonate?
The InChIKey is GRYZMWJYQUZWQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3.C2F6O5S2/c1-10(15)17-14(4,5)13(2,3)11-6-8-12(16)9-7-11;3-1(4,5)14(9,10)13-15(11,12)2(6,7)8/h6-9,16H,1-5H3;.
What are the key properties of [3-(4-hydroxyphenyl)-2,3-dimethylbutan-2-yl] acetate;trifluoromethylsulfonyl trifluoromethanesulfonate?
[3-(4-hydroxyphenyl)-2,3-dimethylbutan-2-yl] acetate;trifluoromethylsulfonyl trifluoromethanesulfonate has a molecular weight of 518.45 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-hydroxyphenyl)-2,3-dimethylbutan-2-yl] acetate;trifluoromethylsulfonyl trifluoromethanesulfonate is sourced from PubChem (CID 90877791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).