3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propane-1-sulfonate

C4H3F6O4S- — CID 59445695

IUPAC3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propane-1-sulfonate
SMILESO=S(=O)([O-])CC(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C4H4F6O4S/c5-3(6,7)2(11,4(8,9)10)1-15(12,13)14/h11H,1H2,(H,12,13,14)/p-1
InChIKeyRCLHAAAJYVMDLA-UHFFFAOYSA-M
MW261.12 g/mol
LogP0.39
Rot. Bonds2

About 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propane-1-sulfonate

3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propane-1-sulfonate (PubChem CID 59445695) has the molecular formula C4H3F6O4S- and a molecular weight of 261.12 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propane-1-sulfonate.

Molecular Properties

Compound Name3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propane-1-sulfonate
PubChem CID59445695
Molecular FormulaC4H3F6O4S-
Molecular Weight261.12 g/mol
Exact Mass260.97
IUPAC Name3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propane-1-sulfonate
SMILESO=S(=O)([O-])CC(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C4H4F6O4S/c5-3(6,7)2(11,4(8,9)10)1-15(12,13)14/h11H,1H2,(H,12,13,14)/p-1
InChIKeyRCLHAAAJYVMDLA-UHFFFAOYSA-M
XLogP0.39
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.12
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1,1,1,3,3,3-hexafluoro-2-hydroxypropane-2-sulfonate
CID 23533129
potassium 2,2,3,3,4,4,5,5,5-nonafluoropentane-1-sulfonate
CID 141492237
azanium 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-tricosafluorododecane-1-sulfonate
CID 141492304
potassium 2,2,4,4-tetrafluoropentane-1-sulfonate
CID 145140204
sodium 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodecane-1-sulfonate
CID 141491959
sodium 2,2,4,4-tetrafluoropentane-1-sulfonate
CID 145140205
lithium 2-chloro-2-hydroxypropane-1-sulfonate
CID 172700997
1,1,2,2,2-pentafluoroethanesulfonate
CID 22062497
dilithium bis(1,1,2,2,2-pentafluoroethanesulfonate)
CID 153294032
3,3,3-trifluoro-2-propanoyloxy-2-(trifluoromethyl)propane-1-sulfonate
CID 140850758
[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] trifluoromethanesulfonate
CID 23236832
tetraethylazanium;2,2,3,3-tetrafluorobutane-1-sulfonate
CID 145140201

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propane-1-sulfonate?
The IUPAC name of 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propane-1-sulfonate (CID 59445695) is 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propane-1-sulfonate.
What is the SMILES notation for 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propane-1-sulfonate?
The canonical SMILES for 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propane-1-sulfonate is O=S(=O)([O-])CC(O)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propane-1-sulfonate?
The InChIKey is RCLHAAAJYVMDLA-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H4F6O4S/c5-3(6,7)2(11,4(8,9)10)1-15(12,13)14/h11H,1H2,(H,12,13,14)/p-1.
What are the key properties of 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propane-1-sulfonate?
3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propane-1-sulfonate has a molecular weight of 261.12 g/mol, XLogP of 0.39, 2 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)propane-1-sulfonate is sourced from PubChem (CID 59445695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).