3,3,4,4-tetrafluorobutan-2-yl methanesulfonate

C5H8F4O3S — CID 150953527

IUPAC3,3,4,4-tetrafluorobutan-2-yl methanesulfonate
SMILESCC(OS(C)(=O)=O)C(F)(F)C(F)F
InChIInChI=1S/C5H8F4O3S/c1-3(12-13(2,10)11)5(8,9)4(6)7/h3-4H,1-2H3
InChIKeyLKPIBLNGDDOPHX-UHFFFAOYSA-N
MW224.18 g/mol
LogP1.25
Rot. Bonds4

About 3,3,4,4-tetrafluorobutan-2-yl methanesulfonate

3,3,4,4-tetrafluorobutan-2-yl methanesulfonate (PubChem CID 150953527) has the molecular formula C5H8F4O3S and a molecular weight of 224.18 g/mol. Its IUPAC name is 3,3,4,4-tetrafluorobutan-2-yl methanesulfonate.

Molecular Properties

Compound Name3,3,4,4-tetrafluorobutan-2-yl methanesulfonate
PubChem CID150953527
Molecular FormulaC5H8F4O3S
Molecular Weight224.18 g/mol
Exact Mass224.01
IUPAC Name3,3,4,4-tetrafluorobutan-2-yl methanesulfonate
SMILESCC(OS(C)(=O)=O)C(F)(F)C(F)F
InChIInChI=1S/C5H8F4O3S/c1-3(12-13(2,10)11)5(8,9)4(6)7/h3-4H,1-2H3
InChIKeyLKPIBLNGDDOPHX-UHFFFAOYSA-N
XLogP1.25
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.18
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-fluoroethyl methanesulfonate
CID 21114842
[(3S)-2,2-dimethyl-3-methylsulfonyloxybutyl] methanesulfonate
CID 124927583
3-methylpentan-2-yl methanesulfonate
CID 89448678
trifluoro(methylsulfonyl)methane
CID 11215049
3-ethylpentan-2-yl methanesulfonate
CID 91373609
methyl 3,3,3-trifluoro-2-methylsulfonyloxypropanoate
CID 139604101
1-[2,6-difluoro-4-(trifluoromethyl)phenyl]ethyl methanesulfonate
CID 122575203
propan-2-yl trifluoromethanesulfonate
CID 10877967
sodium;hydride;1-hydroxyethyl methanesulfonate
CID 175023295
1-[5-chloro-2-(trifluoromethyl)phenyl]ethyl methanesulfonate
CID 134588654
bis(2,2,2-trifluoroethyl) 2,3-bis(methylsulfonyloxy)butanedioate
CID 88550832
but-3-yn-2-yl methanesulfonate
CID 5461178

Frequently Asked Questions

What is the IUPAC name of 3,3,4,4-tetrafluorobutan-2-yl methanesulfonate?
The IUPAC name of 3,3,4,4-tetrafluorobutan-2-yl methanesulfonate (CID 150953527) is 3,3,4,4-tetrafluorobutan-2-yl methanesulfonate.
What is the SMILES notation for 3,3,4,4-tetrafluorobutan-2-yl methanesulfonate?
The canonical SMILES for 3,3,4,4-tetrafluorobutan-2-yl methanesulfonate is CC(OS(C)(=O)=O)C(F)(F)C(F)F.
What is the InChIKey of 3,3,4,4-tetrafluorobutan-2-yl methanesulfonate?
The InChIKey is LKPIBLNGDDOPHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8F4O3S/c1-3(12-13(2,10)11)5(8,9)4(6)7/h3-4H,1-2H3.
What are the key properties of 3,3,4,4-tetrafluorobutan-2-yl methanesulfonate?
3,3,4,4-tetrafluorobutan-2-yl methanesulfonate has a molecular weight of 224.18 g/mol, XLogP of 1.25, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4-tetrafluorobutan-2-yl methanesulfonate is sourced from PubChem (CID 150953527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).