1,1,2,2,3,3,4,4-octafluoro-4-(1,2,2-trifluoroethenoxy)butane-1-sulfonyl fluoride

C6F12O3S — CID 12993890

IUPAC1,1,2,2,3,3,4,4-octafluoro-4-(1,2,2-trifluoroethenoxy)butane-1-sulfonyl fluoride
SMILESO=S(=O)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)=C(F)F
InChIInChI=1S/C6F12O3S/c7-1(8)2(9)21-5(14,15)3(10,11)4(12,13)6(16,17)22(18,19)20
InChIKeyAWEWWBHNEFFOKN-UHFFFAOYSA-N
MW380.11 g/mol
LogP3.79
Rot. Bonds6

About 1,1,2,2,3,3,4,4-octafluoro-4-(1,2,2-trifluoroethenoxy)butane-1-sulfonyl fluoride

1,1,2,2,3,3,4,4-octafluoro-4-(1,2,2-trifluoroethenoxy)butane-1-sulfonyl fluoride (PubChem CID 12993890) has the molecular formula C6F12O3S and a molecular weight of 380.11 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4-octafluoro-4-(1,2,2-trifluoroethenoxy)butane-1-sulfonyl fluoride.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4-octafluoro-4-(1,2,2-trifluoroethenoxy)butane-1-sulfonyl fluoride
PubChem CID12993890
Molecular FormulaC6F12O3S
Molecular Weight380.11 g/mol
Exact Mass379.94
IUPAC Name1,1,2,2,3,3,4,4-octafluoro-4-(1,2,2-trifluoroethenoxy)butane-1-sulfonyl fluoride
SMILESO=S(=O)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)=C(F)F
InChIInChI=1S/C6F12O3S/c7-1(8)2(9)21-5(14,15)3(10,11)4(12,13)6(16,17)22(18,19)20
InChIKeyAWEWWBHNEFFOKN-UHFFFAOYSA-N
XLogP3.79
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.11
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3,4,4-octafluoro-4-(1,2,2-trifluoroethenoxy)butane-1-sulfonyl fluoride?
The IUPAC name of 1,1,2,2,3,3,4,4-octafluoro-4-(1,2,2-trifluoroethenoxy)butane-1-sulfonyl fluoride (CID 12993890) is 1,1,2,2,3,3,4,4-octafluoro-4-(1,2,2-trifluoroethenoxy)butane-1-sulfonyl fluoride.
What is the SMILES notation for 1,1,2,2,3,3,4,4-octafluoro-4-(1,2,2-trifluoroethenoxy)butane-1-sulfonyl fluoride?
The canonical SMILES for 1,1,2,2,3,3,4,4-octafluoro-4-(1,2,2-trifluoroethenoxy)butane-1-sulfonyl fluoride is O=S(=O)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)=C(F)F.
What is the InChIKey of 1,1,2,2,3,3,4,4-octafluoro-4-(1,2,2-trifluoroethenoxy)butane-1-sulfonyl fluoride?
The InChIKey is AWEWWBHNEFFOKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6F12O3S/c7-1(8)2(9)21-5(14,15)3(10,11)4(12,13)6(16,17)22(18,19)20.
What are the key properties of 1,1,2,2,3,3,4,4-octafluoro-4-(1,2,2-trifluoroethenoxy)butane-1-sulfonyl fluoride?
1,1,2,2,3,3,4,4-octafluoro-4-(1,2,2-trifluoroethenoxy)butane-1-sulfonyl fluoride has a molecular weight of 380.11 g/mol, XLogP of 3.79, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,4,4-octafluoro-4-(1,2,2-trifluoroethenoxy)butane-1-sulfonyl fluoride is sourced from PubChem (CID 12993890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).