1,1,1,4,4,4-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)-3-oxobutane-2-sulfonyl fluoride

C7F14O4S — CID 134926635

IUPAC1,1,1,4,4,4-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)-3-oxobutane-2-sulfonyl fluoride
SMILESO=C(C(F)(F)F)C(OC(F)(F)C(F)(F)C(F)(F)F)(C(F)(F)F)S(=O)(=O)F
InChIInChI=1S/C7F14O4S/c8-3(9,10)1(22)2(5(13,14)15,26(21,23)24)25-7(19,20)4(11,12)6(16,17)18
InChIKeyDNCZVRQOGRSBNA-UHFFFAOYSA-N
MW446.11 g/mol
LogP3.48
Rot. Bonds5

About 1,1,1,4,4,4-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)-3-oxobutane-2-sulfonyl fluoride

1,1,1,4,4,4-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)-3-oxobutane-2-sulfonyl fluoride (PubChem CID 134926635) has the molecular formula C7F14O4S and a molecular weight of 446.11 g/mol. Its IUPAC name is 1,1,1,4,4,4-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)-3-oxobutane-2-sulfonyl fluoride.

Molecular Properties

Compound Name1,1,1,4,4,4-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)-3-oxobutane-2-sulfonyl fluoride
PubChem CID134926635
Molecular FormulaC7F14O4S
Molecular Weight446.11 g/mol
Exact Mass445.93
IUPAC Name1,1,1,4,4,4-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)-3-oxobutane-2-sulfonyl fluoride
SMILESO=C(C(F)(F)F)C(OC(F)(F)C(F)(F)C(F)(F)F)(C(F)(F)F)S(=O)(=O)F
InChIInChI=1S/C7F14O4S/c8-3(9,10)1(22)2(5(13,14)15,26(21,23)24)25-7(19,20)4(11,12)6(16,17)18
InChIKeyDNCZVRQOGRSBNA-UHFFFAOYSA-N
XLogP3.48
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.11
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,4,4,4-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)-3-oxobutane-2-sulfonyl fluoride?
The IUPAC name of 1,1,1,4,4,4-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)-3-oxobutane-2-sulfonyl fluoride (CID 134926635) is 1,1,1,4,4,4-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)-3-oxobutane-2-sulfonyl fluoride.
What is the SMILES notation for 1,1,1,4,4,4-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)-3-oxobutane-2-sulfonyl fluoride?
The canonical SMILES for 1,1,1,4,4,4-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)-3-oxobutane-2-sulfonyl fluoride is O=C(C(F)(F)F)C(OC(F)(F)C(F)(F)C(F)(F)F)(C(F)(F)F)S(=O)(=O)F.
What is the InChIKey of 1,1,1,4,4,4-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)-3-oxobutane-2-sulfonyl fluoride?
The InChIKey is DNCZVRQOGRSBNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7F14O4S/c8-3(9,10)1(22)2(5(13,14)15,26(21,23)24)25-7(19,20)4(11,12)6(16,17)18.
What are the key properties of 1,1,1,4,4,4-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)-3-oxobutane-2-sulfonyl fluoride?
1,1,1,4,4,4-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)-3-oxobutane-2-sulfonyl fluoride has a molecular weight of 446.11 g/mol, XLogP of 3.48, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,4,4,4-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)-3-oxobutane-2-sulfonyl fluoride is sourced from PubChem (CID 134926635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).