(3-butoxy-1,2,2,3,3-pentafluoropropyl) trifluoromethanesulfonate

C8H10F8O4S — CID 54079987

IUPAC(3-butoxy-1,2,2,3,3-pentafluoropropyl) trifluoromethanesulfonate
SMILESCCCCOC(F)(F)C(F)(F)C(F)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C8H10F8O4S/c1-2-3-4-19-7(12,13)6(10,11)5(9)20-21(17,18)8(14,15)16/h5H,2-4H2,1H3
InChIKeyMMKNOYNXHDZAET-UHFFFAOYSA-N
MW354.22 g/mol
LogP3.19
Rot. Bonds8

About (3-butoxy-1,2,2,3,3-pentafluoropropyl) trifluoromethanesulfonate

(3-butoxy-1,2,2,3,3-pentafluoropropyl) trifluoromethanesulfonate (PubChem CID 54079987) has the molecular formula C8H10F8O4S and a molecular weight of 354.22 g/mol. Its IUPAC name is (3-butoxy-1,2,2,3,3-pentafluoropropyl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(3-butoxy-1,2,2,3,3-pentafluoropropyl) trifluoromethanesulfonate
PubChem CID54079987
Molecular FormulaC8H10F8O4S
Molecular Weight354.22 g/mol
Exact Mass354.02
IUPAC Name(3-butoxy-1,2,2,3,3-pentafluoropropyl) trifluoromethanesulfonate
SMILESCCCCOC(F)(F)C(F)(F)C(F)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C8H10F8O4S/c1-2-3-4-19-7(12,13)6(10,11)5(9)20-21(17,18)8(14,15)16/h5H,2-4H2,1H3
InChIKeyMMKNOYNXHDZAET-UHFFFAOYSA-N
XLogP3.19
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.22
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-butoxy-1,2,2,3,3-pentafluoropropyl) trifluoromethanesulfonate?
The IUPAC name of (3-butoxy-1,2,2,3,3-pentafluoropropyl) trifluoromethanesulfonate (CID 54079987) is (3-butoxy-1,2,2,3,3-pentafluoropropyl) trifluoromethanesulfonate.
What is the SMILES notation for (3-butoxy-1,2,2,3,3-pentafluoropropyl) trifluoromethanesulfonate?
The canonical SMILES for (3-butoxy-1,2,2,3,3-pentafluoropropyl) trifluoromethanesulfonate is CCCCOC(F)(F)C(F)(F)C(F)OS(=O)(=O)C(F)(F)F.
What is the InChIKey of (3-butoxy-1,2,2,3,3-pentafluoropropyl) trifluoromethanesulfonate?
The InChIKey is MMKNOYNXHDZAET-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F8O4S/c1-2-3-4-19-7(12,13)6(10,11)5(9)20-21(17,18)8(14,15)16/h5H,2-4H2,1H3.
What are the key properties of (3-butoxy-1,2,2,3,3-pentafluoropropyl) trifluoromethanesulfonate?
(3-butoxy-1,2,2,3,3-pentafluoropropyl) trifluoromethanesulfonate has a molecular weight of 354.22 g/mol, XLogP of 3.19, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-butoxy-1,2,2,3,3-pentafluoropropyl) trifluoromethanesulfonate is sourced from PubChem (CID 54079987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).