3,3,4,4-tetrafluorobutyl methanesulfonate

C5H8F4O3S — CID 138990971

IUPAC3,3,4,4-tetrafluorobutyl methanesulfonate
SMILESCS(=O)(=O)OCCC(F)(F)C(F)F
InChIInChI=1S/C5H8F4O3S/c1-13(10,11)12-3-2-5(8,9)4(6)7/h4H,2-3H2,1H3
InChIKeyWVMHIVSBOQRZFR-UHFFFAOYSA-N
MW224.17 g/mol
LogP1.25
Rot. Bonds5

About 3,3,4,4-tetrafluorobutyl methanesulfonate

3,3,4,4-tetrafluorobutyl methanesulfonate (PubChem CID 138990971) has the molecular formula C5H8F4O3S and a molecular weight of 224.17 g/mol. Its IUPAC name is 3,3,4,4-tetrafluorobutyl methanesulfonate.

Molecular Properties

Compound Name3,3,4,4-tetrafluorobutyl methanesulfonate
PubChem CID138990971
Molecular FormulaC5H8F4O3S
Molecular Weight224.17 g/mol
Exact Mass224.01
IUPAC Name3,3,4,4-tetrafluorobutyl methanesulfonate
SMILESCS(=O)(=O)OCCC(F)(F)C(F)F
InChIInChI=1S/C5H8F4O3S/c1-13(10,11)12-3-2-5(8,9)4(6)7/h4H,2-3H2,1H3
InChIKeyWVMHIVSBOQRZFR-UHFFFAOYSA-N
XLogP1.25
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.17
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

1H,1H-Heptafluorobutyl trifluoromethanesulphonate
CID 2774894
Butyl Trifluoromethanesulfonate
CID 10921660
1-Butanol, 4-fluoro-, methanesulfonate
CID 68965
2-Fluoro-2-methylpropyl trifluoromethanesulfonate
CID 12165534
2,2,3,3,4,4,4-Heptafluorobutyl methanesulfonate
CID 95757136
Propyl triflate
CID 10965343
3,3,3-Trifluoropropyl trifluoromethanesulfonate
CID 14132849
3,3,3-Trifluoropropyl methanesulfonate
CID 25210501
2,2-Difluoropropyl 1,1,1-trifluoromethanesulfonate
CID 58747012
2,2-Difluorobutyl trifluoromethanesulfonate
CID 58747013
2-Fluoropropyl trifluoromethanesulfonate
CID 91079943
3,3,3-Trifluoro-2,2-dimethylpropyl trifluoromethanesulfonate
CID 137373877

Frequently Asked Questions

What is the IUPAC name of 3,3,4,4-tetrafluorobutyl methanesulfonate?
The IUPAC name of 3,3,4,4-tetrafluorobutyl methanesulfonate (CID 138990971) is 3,3,4,4-tetrafluorobutyl methanesulfonate.
What is the SMILES notation for 3,3,4,4-tetrafluorobutyl methanesulfonate?
The canonical SMILES for 3,3,4,4-tetrafluorobutyl methanesulfonate is CS(=O)(=O)OCCC(F)(F)C(F)F.
What is the InChIKey of 3,3,4,4-tetrafluorobutyl methanesulfonate?
The InChIKey is WVMHIVSBOQRZFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8F4O3S/c1-13(10,11)12-3-2-5(8,9)4(6)7/h4H,2-3H2,1H3.
What are the key properties of 3,3,4,4-tetrafluorobutyl methanesulfonate?
3,3,4,4-tetrafluorobutyl methanesulfonate has a molecular weight of 224.17 g/mol, XLogP of 1.25, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4-tetrafluorobutyl methanesulfonate is sourced from PubChem (CID 138990971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).