[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] trifluoromethanesulfonate

C5H3F9O4S — CID 23236832

IUPAC[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] trifluoromethanesulfonate
SMILESO=S(=O)(OCC(O)(C(F)(F)F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C5H3F9O4S/c6-3(7,8)2(15,4(9,10)11)1-18-19(16,17)5(12,13)14/h15H,1H2
InChIKeyRYURXGWSDZNNCI-UHFFFAOYSA-N
MW330.12 g/mol
LogP1.71
Rot. Bonds3

About [3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] trifluoromethanesulfonate

[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] trifluoromethanesulfonate (PubChem CID 23236832) has the molecular formula C5H3F9O4S and a molecular weight of 330.12 g/mol. Its IUPAC name is [3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] trifluoromethanesulfonate
PubChem CID23236832
Molecular FormulaC5H3F9O4S
Molecular Weight330.12 g/mol
Exact Mass329.96
IUPAC Name[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] trifluoromethanesulfonate
SMILESO=S(=O)(OCC(O)(C(F)(F)F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C5H3F9O4S/c6-3(7,8)2(15,4(9,10)11)1-18-19(16,17)5(12,13)14/h15H,1H2
InChIKeyRYURXGWSDZNNCI-UHFFFAOYSA-N
XLogP1.71
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.12
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

[2,2,3,3,4,4,5,5-octafluoro-6-(trifluoromethylsulfonyloxy)hexyl] trifluoromethanesulfonate
CID 88941026
[2,2-bis(bromomethyl)-3-(trifluoromethylsulfonyloxy)propyl] trifluoromethanesulfonate
CID 22760250
(2,3-difluoro-2,3-dimethylbutyl) trifluoromethanesulfonate
CID 139022830
[2-(hydroxyamino)-2-methylpropyl] trifluoromethanesulfonate
CID 139379245
[2-(trifluoromethylsulfonyloxy)acetyl] 2-(trifluoromethylsulfonyloxy)acetate
CID 54131095
[2,2,3,3-tetrafluoro-3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctoxy)propyl] trifluoromethanesulfonate
CID 18995437
[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethyl] trifluoromethanesulfonate
CID 18995408
2,2,3,3-tetrafluoropropan-1-ol;2,2,3,3-tetrafluoropropyl trifluoromethanesulfonate;trifluoromethylsulfonyl trifluoromethanesulfonate
CID 161150206
2-methylpropyl trifluoromethanesulfonate
CID 639197
prop-2-enyl trifluoromethanesulfonate;silane
CID 174615184
3-[tert-butyl(dimethyl)silyl]oxy-2,2-difluoropropan-1-ol;[3-[tert-butyl(dimethyl)silyl]oxy-2,2-difluoropropyl] trifluoromethanesulfonate
CID 159875483
3-aminopropyl trifluoromethanesulfonate
CID 129180621

Frequently Asked Questions

What is the IUPAC name of [3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] trifluoromethanesulfonate?
The IUPAC name of [3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] trifluoromethanesulfonate (CID 23236832) is [3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] trifluoromethanesulfonate.
What is the SMILES notation for [3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] trifluoromethanesulfonate?
The canonical SMILES for [3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] trifluoromethanesulfonate is O=S(=O)(OCC(O)(C(F)(F)F)C(F)(F)F)C(F)(F)F.
What is the InChIKey of [3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] trifluoromethanesulfonate?
The InChIKey is RYURXGWSDZNNCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3F9O4S/c6-3(7,8)2(15,4(9,10)11)1-18-19(16,17)5(12,13)14/h15H,1H2.
What are the key properties of [3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] trifluoromethanesulfonate?
[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] trifluoromethanesulfonate has a molecular weight of 330.12 g/mol, XLogP of 1.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] trifluoromethanesulfonate is sourced from PubChem (CID 23236832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).