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

C5F12O3S — CID 131741601

IUPAC1,1,2,2,3,3,4,4-octafluoro-4-(trifluoromethoxy)butane-1-sulfonyl fluoride
SMILESO=S(=O)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)F
InChIInChI=1S/C5F12O3S/c6-1(7,3(10,11)20-5(14,15)16)2(8,9)4(12,13)21(17,18)19
InChIKeyONUJMKIIXOQXFY-UHFFFAOYSA-N
MW368.10 g/mol
LogP3.28
Rot. Bonds5

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

1,1,2,2,3,3,4,4-octafluoro-4-(trifluoromethoxy)butane-1-sulfonyl fluoride (PubChem CID 131741601) has the molecular formula C5F12O3S and a molecular weight of 368.10 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4-octafluoro-4-(trifluoromethoxy)butane-1-sulfonyl fluoride.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4-octafluoro-4-(trifluoromethoxy)butane-1-sulfonyl fluoride
PubChem CID131741601
Molecular FormulaC5F12O3S
Molecular Weight368.10 g/mol
Exact Mass367.94
IUPAC Name1,1,2,2,3,3,4,4-octafluoro-4-(trifluoromethoxy)butane-1-sulfonyl fluoride
SMILESO=S(=O)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)F
InChIInChI=1S/C5F12O3S/c6-1(7,3(10,11)20-5(14,15)16)2(8,9)4(12,13)21(17,18)19
InChIKeyONUJMKIIXOQXFY-UHFFFAOYSA-N
XLogP3.28
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.10
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,1,2,2-tetrafluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonyl Fluoride
CID 2782567
1,1,2,2,3,3,4,4-Octafluoro-4-[(1,2,2-trifluoroethenyl)oxy]-1-butanesulfonyl fluoride
CID 12993890
4-(Perfluoromethoxy)perfluorobutane sulfonic acid
CID 139596091
Oxa-PFSAs(n5) ion
CID 162679394
Oxa-PFSAs(n4) ion
CID 162679401
F-53 (4:2 F-PFAES) ion
CID 162679408
Oxa-PFSAs(n3) ion
CID 162679425
1,2,2,2-Tetrafluoro-1-(1,1,2,2,3,3,3-heptafluoropropoxy)ethanesulfonyl fluoride
CID 54316266
Perfluoro-4-butoxy-1butylsulfonyl fluoride
CID 168300760
1,1,2,2-Tetrafluoro-2-(1,1,2,2,3,3,4,4-octafluoro-4-iodobutoxy)ethanesulfonyl fluoride
CID 11038693
1,1,2,2,3,3,4,4,4-Nonafluorobutyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 12694828
1,1,2,2,3,3-Hexafluoro-3-(1,1,2,2,2-pentafluoroethoxy)propane-1-sulfonyl fluoride
CID 131741598

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3,4,4-octafluoro-4-(trifluoromethoxy)butane-1-sulfonyl fluoride?
The IUPAC name of 1,1,2,2,3,3,4,4-octafluoro-4-(trifluoromethoxy)butane-1-sulfonyl fluoride (CID 131741601) is 1,1,2,2,3,3,4,4-octafluoro-4-(trifluoromethoxy)butane-1-sulfonyl fluoride.
What is the SMILES notation for 1,1,2,2,3,3,4,4-octafluoro-4-(trifluoromethoxy)butane-1-sulfonyl fluoride?
The canonical SMILES for 1,1,2,2,3,3,4,4-octafluoro-4-(trifluoromethoxy)butane-1-sulfonyl fluoride is O=S(=O)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)F.
What is the InChIKey of 1,1,2,2,3,3,4,4-octafluoro-4-(trifluoromethoxy)butane-1-sulfonyl fluoride?
The InChIKey is ONUJMKIIXOQXFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5F12O3S/c6-1(7,3(10,11)20-5(14,15)16)2(8,9)4(12,13)21(17,18)19.
What are the key properties of 1,1,2,2,3,3,4,4-octafluoro-4-(trifluoromethoxy)butane-1-sulfonyl fluoride?
1,1,2,2,3,3,4,4-octafluoro-4-(trifluoromethoxy)butane-1-sulfonyl fluoride has a molecular weight of 368.10 g/mol, XLogP of 3.28, 5 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-(trifluoromethoxy)butane-1-sulfonyl fluoride is sourced from PubChem (CID 131741601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).