methyl 3,3,3-trifluoro-2-fluorosulfonylpropanoate

C4H4F4O4S — CID 13110114

IUPACmethyl 3,3,3-trifluoro-2-fluorosulfonylpropanoate
SMILESCOC(=O)C(C(F)(F)F)S(=O)(=O)F
InChIInChI=1S/C4H4F4O4S/c1-12-3(9)2(4(5,6)7)13(8,10)11/h2H,1H3
InChIKeyKVNBPBSBXALFPY-UHFFFAOYSA-N
MW224.13 g/mol
LogP0.39
Rot. Bonds2

About methyl 3,3,3-trifluoro-2-fluorosulfonylpropanoate

methyl 3,3,3-trifluoro-2-fluorosulfonylpropanoate (PubChem CID 13110114) has the molecular formula C4H4F4O4S and a molecular weight of 224.13 g/mol. Its IUPAC name is methyl 3,3,3-trifluoro-2-fluorosulfonylpropanoate.

Molecular Properties

Compound Namemethyl 3,3,3-trifluoro-2-fluorosulfonylpropanoate
PubChem CID13110114
Molecular FormulaC4H4F4O4S
Molecular Weight224.13 g/mol
Exact Mass223.98
IUPAC Namemethyl 3,3,3-trifluoro-2-fluorosulfonylpropanoate
SMILESCOC(=O)C(C(F)(F)F)S(=O)(=O)F
InChIInChI=1S/C4H4F4O4S/c1-12-3(9)2(4(5,6)7)13(8,10)11/h2H,1H3
InChIKeyKVNBPBSBXALFPY-UHFFFAOYSA-N
XLogP0.39
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.13
LogP ≤ 50.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3,3,3-trifluoro-2-fluorosulfonylpropanoate?
The IUPAC name of methyl 3,3,3-trifluoro-2-fluorosulfonylpropanoate (CID 13110114) is methyl 3,3,3-trifluoro-2-fluorosulfonylpropanoate.
What is the SMILES notation for methyl 3,3,3-trifluoro-2-fluorosulfonylpropanoate?
The canonical SMILES for methyl 3,3,3-trifluoro-2-fluorosulfonylpropanoate is COC(=O)C(C(F)(F)F)S(=O)(=O)F.
What is the InChIKey of methyl 3,3,3-trifluoro-2-fluorosulfonylpropanoate?
The InChIKey is KVNBPBSBXALFPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4F4O4S/c1-12-3(9)2(4(5,6)7)13(8,10)11/h2H,1H3.
What are the key properties of methyl 3,3,3-trifluoro-2-fluorosulfonylpropanoate?
methyl 3,3,3-trifluoro-2-fluorosulfonylpropanoate has a molecular weight of 224.13 g/mol, XLogP of 0.39, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,3,3-trifluoro-2-fluorosulfonylpropanoate is sourced from PubChem (CID 13110114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).