2-ethylhexyl 2,3,3,3-tetrafluoro-2-fluorosulfonylpropanoate

C11H17F5O4S — CID 134926862

IUPAC2-ethylhexyl 2,3,3,3-tetrafluoro-2-fluorosulfonylpropanoate
SMILESCCCCC(CC)COC(=O)C(F)(C(F)(F)F)S(=O)(=O)F
InChIInChI=1S/C11H17F5O4S/c1-3-5-6-8(4-2)7-20-9(17)10(12,11(13,14)15)21(16,18)19/h8H,3-7H2,1-2H3
InChIKeyPNYKTBWBRQCDDQ-UHFFFAOYSA-N
MW340.31 g/mol
LogP3.27
Rot. Bonds8

About 2-ethylhexyl 2,3,3,3-tetrafluoro-2-fluorosulfonylpropanoate

2-ethylhexyl 2,3,3,3-tetrafluoro-2-fluorosulfonylpropanoate (PubChem CID 134926862) has the molecular formula C11H17F5O4S and a molecular weight of 340.31 g/mol. Its IUPAC name is 2-ethylhexyl 2,3,3,3-tetrafluoro-2-fluorosulfonylpropanoate.

Molecular Properties

Compound Name2-ethylhexyl 2,3,3,3-tetrafluoro-2-fluorosulfonylpropanoate
PubChem CID134926862
Molecular FormulaC11H17F5O4S
Molecular Weight340.31 g/mol
Exact Mass340.08
IUPAC Name2-ethylhexyl 2,3,3,3-tetrafluoro-2-fluorosulfonylpropanoate
SMILESCCCCC(CC)COC(=O)C(F)(C(F)(F)F)S(=O)(=O)F
InChIInChI=1S/C11H17F5O4S/c1-3-5-6-8(4-2)7-20-9(17)10(12,11(13,14)15)21(16,18)19/h8H,3-7H2,1-2H3
InChIKeyPNYKTBWBRQCDDQ-UHFFFAOYSA-N
XLogP3.27
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.31
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl 2,3,3,3-tetrafluoro-2-fluorosulfonylpropanoate?
The IUPAC name of 2-ethylhexyl 2,3,3,3-tetrafluoro-2-fluorosulfonylpropanoate (CID 134926862) is 2-ethylhexyl 2,3,3,3-tetrafluoro-2-fluorosulfonylpropanoate.
What is the SMILES notation for 2-ethylhexyl 2,3,3,3-tetrafluoro-2-fluorosulfonylpropanoate?
The canonical SMILES for 2-ethylhexyl 2,3,3,3-tetrafluoro-2-fluorosulfonylpropanoate is CCCCC(CC)COC(=O)C(F)(C(F)(F)F)S(=O)(=O)F.
What is the InChIKey of 2-ethylhexyl 2,3,3,3-tetrafluoro-2-fluorosulfonylpropanoate?
The InChIKey is PNYKTBWBRQCDDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F5O4S/c1-3-5-6-8(4-2)7-20-9(17)10(12,11(13,14)15)21(16,18)19/h8H,3-7H2,1-2H3.
What are the key properties of 2-ethylhexyl 2,3,3,3-tetrafluoro-2-fluorosulfonylpropanoate?
2-ethylhexyl 2,3,3,3-tetrafluoro-2-fluorosulfonylpropanoate has a molecular weight of 340.31 g/mol, XLogP of 3.27, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl 2,3,3,3-tetrafluoro-2-fluorosulfonylpropanoate is sourced from PubChem (CID 134926862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).