[2-methyl-3-(2,2,2-trifluoroethylsulfonyloxy)-2-(2,2,2-trifluoroethylsulfonyloxymethyl)propyl] 2,2,2-trifluoroethanesulfonate

C11H15F9O9S3 — CID 21103018

IUPAC[2-methyl-3-(2,2,2-trifluoroethylsulfonyloxy)-2-(2,2,2-trifluoroethylsulfonyloxymethyl)propyl] 2,2,2-trifluoroethanesulfonate
SMILESCC(COS(=O)(=O)CC(F)(F)F)(COS(=O)(=O)CC(F)(F)F)COS(=O)(=O)CC(F)(F)F
InChIInChI=1S/C11H15F9O9S3/c1-8(2-27-30(21,22)5-9(12,13)14,3-28-31(23,24)6-10(15,16)17)4-29-32(25,26)7-11(18,19)20/h2-7H2,1H3
InChIKeyYDGDZJXEDBEFOV-UHFFFAOYSA-N
MW558.42 g/mol
LogP1.72
Rot. Bonds12

About [2-methyl-3-(2,2,2-trifluoroethylsulfonyloxy)-2-(2,2,2-trifluoroethylsulfonyloxymethyl)propyl] 2,2,2-trifluoroethanesulfonate

[2-methyl-3-(2,2,2-trifluoroethylsulfonyloxy)-2-(2,2,2-trifluoroethylsulfonyloxymethyl)propyl] 2,2,2-trifluoroethanesulfonate (PubChem CID 21103018) has the molecular formula C11H15F9O9S3 and a molecular weight of 558.42 g/mol. Its IUPAC name is [2-methyl-3-(2,2,2-trifluoroethylsulfonyloxy)-2-(2,2,2-trifluoroethylsulfonyloxymethyl)propyl] 2,2,2-trifluoroethanesulfonate.

Molecular Properties

Compound Name[2-methyl-3-(2,2,2-trifluoroethylsulfonyloxy)-2-(2,2,2-trifluoroethylsulfonyloxymethyl)propyl] 2,2,2-trifluoroethanesulfonate
PubChem CID21103018
Molecular FormulaC11H15F9O9S3
Molecular Weight558.42 g/mol
Exact Mass557.97
IUPAC Name[2-methyl-3-(2,2,2-trifluoroethylsulfonyloxy)-2-(2,2,2-trifluoroethylsulfonyloxymethyl)propyl] 2,2,2-trifluoroethanesulfonate
SMILESCC(COS(=O)(=O)CC(F)(F)F)(COS(=O)(=O)CC(F)(F)F)COS(=O)(=O)CC(F)(F)F
InChIInChI=1S/C11H15F9O9S3/c1-8(2-27-30(21,22)5-9(12,13)14,3-28-31(23,24)6-10(15,16)17)4-29-32(25,26)7-11(18,19)20/h2-7H2,1H3
InChIKeyYDGDZJXEDBEFOV-UHFFFAOYSA-N
XLogP1.72
TPSA130.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.42
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

Trifluoromethanesulfonic acid 3-[[(2,2-dimethylpropyl)oxy]sulfonyl]propyl ester
CID 10854774
2,3-Bis(2,2,2-trifluoroethylsulfonyloxy)butyl 2,2,2-trifluoroethanesulfonate
CID 21102693
2,3-Bis(2,2,3,3,3-pentafluoropropylsulfonyloxy)butyl 2,2,3,3,3-pentafluoropropane-1-sulfonate
CID 21102694
2,3-Bis(2,2,2-trifluoroethylsulfonyloxy)propyl 2,2,2-trifluoroethanesulfonate
CID 21102707
2,3-Bis(2,2,3,3,3-pentafluoropropylsulfonyloxy)propyl 2,2,3,3,3-pentafluoropropane-1-sulfonate
CID 21102708
2,3-Bis(2,2,3,3,4,4,4-heptafluorobutylsulfonyloxy)propyl 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate
CID 21102709
3-(2,2,2-Trifluoroethylsulfonyloxy)butyl 2,2,2-trifluoroethanesulfonate
CID 21102771
3-(2,2,3,3,3-Pentafluoropropylsulfonyloxy)butyl 2,2,3,3,3-pentafluoropropane-1-sulfonate
CID 21102772
3-(2,2,3,3,4,4,4-Heptafluorobutylsulfonyloxy)butyl 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate
CID 21102773
3-(2,2,2-Trifluoroethylsulfonyloxy)propyl 2,2,2-trifluoroethanesulfonate
CID 21102776
3-(2,2,3,3,3-Pentafluoropropylsulfonyloxy)propyl 2,2,3,3,3-pentafluoropropane-1-sulfonate
CID 21102777
3-(2,2,3,3,4,4,4-Heptafluorobutylsulfonyloxy)propyl 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate
CID 21102778

Frequently Asked Questions

What is the IUPAC name of [2-methyl-3-(2,2,2-trifluoroethylsulfonyloxy)-2-(2,2,2-trifluoroethylsulfonyloxymethyl)propyl] 2,2,2-trifluoroethanesulfonate?
The IUPAC name of [2-methyl-3-(2,2,2-trifluoroethylsulfonyloxy)-2-(2,2,2-trifluoroethylsulfonyloxymethyl)propyl] 2,2,2-trifluoroethanesulfonate (CID 21103018) is [2-methyl-3-(2,2,2-trifluoroethylsulfonyloxy)-2-(2,2,2-trifluoroethylsulfonyloxymethyl)propyl] 2,2,2-trifluoroethanesulfonate.
What is the SMILES notation for [2-methyl-3-(2,2,2-trifluoroethylsulfonyloxy)-2-(2,2,2-trifluoroethylsulfonyloxymethyl)propyl] 2,2,2-trifluoroethanesulfonate?
The canonical SMILES for [2-methyl-3-(2,2,2-trifluoroethylsulfonyloxy)-2-(2,2,2-trifluoroethylsulfonyloxymethyl)propyl] 2,2,2-trifluoroethanesulfonate is CC(COS(=O)(=O)CC(F)(F)F)(COS(=O)(=O)CC(F)(F)F)COS(=O)(=O)CC(F)(F)F.
What is the InChIKey of [2-methyl-3-(2,2,2-trifluoroethylsulfonyloxy)-2-(2,2,2-trifluoroethylsulfonyloxymethyl)propyl] 2,2,2-trifluoroethanesulfonate?
The InChIKey is YDGDZJXEDBEFOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F9O9S3/c1-8(2-27-30(21,22)5-9(12,13)14,3-28-31(23,24)6-10(15,16)17)4-29-32(25,26)7-11(18,19)20/h2-7H2,1H3.
What are the key properties of [2-methyl-3-(2,2,2-trifluoroethylsulfonyloxy)-2-(2,2,2-trifluoroethylsulfonyloxymethyl)propyl] 2,2,2-trifluoroethanesulfonate?
[2-methyl-3-(2,2,2-trifluoroethylsulfonyloxy)-2-(2,2,2-trifluoroethylsulfonyloxymethyl)propyl] 2,2,2-trifluoroethanesulfonate has a molecular weight of 558.42 g/mol, XLogP of 1.72, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-3-(2,2,2-trifluoroethylsulfonyloxy)-2-(2,2,2-trifluoroethylsulfonyloxymethyl)propyl] 2,2,2-trifluoroethanesulfonate is sourced from PubChem (CID 21103018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).