1,1,4,4,4-pentafluorobutane-1-sulfonyl fluoride

C4H4F6O2S — CID 141059223

IUPAC1,1,4,4,4-pentafluorobutane-1-sulfonyl fluoride
SMILESO=S(=O)(F)C(F)(F)CCC(F)(F)F
InChIInChI=1S/C4H4F6O2S/c5-3(6,7)1-2-4(8,9)13(10,11)12/h1-2H2
InChIKeyKJPKHRMPASOCGL-UHFFFAOYSA-N
MW230.13 g/mol
LogP2.22
Rot. Bonds3

About 1,1,4,4,4-pentafluorobutane-1-sulfonyl fluoride

1,1,4,4,4-pentafluorobutane-1-sulfonyl fluoride (PubChem CID 141059223) has the molecular formula C4H4F6O2S and a molecular weight of 230.13 g/mol. Its IUPAC name is 1,1,4,4,4-pentafluorobutane-1-sulfonyl fluoride.

Molecular Properties

Compound Name1,1,4,4,4-pentafluorobutane-1-sulfonyl fluoride
PubChem CID141059223
Molecular FormulaC4H4F6O2S
Molecular Weight230.13 g/mol
Exact Mass229.98
IUPAC Name1,1,4,4,4-pentafluorobutane-1-sulfonyl fluoride
SMILESO=S(=O)(F)C(F)(F)CCC(F)(F)F
InChIInChI=1S/C4H4F6O2S/c5-3(6,7)1-2-4(8,9)13(10,11)12/h1-2H2
InChIKeyKJPKHRMPASOCGL-UHFFFAOYSA-N
XLogP2.22
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.13
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1,1,4,4,4-pentafluorobutane-1-sulfonate;triethylazanium
CID 165045362
1,1,1-trifluoro-4-(4,4,4-trifluorobutylsulfonyl)butane
CID 87090137
2,2,2-trifluoroethanesulfonyl fluoride
CID 12929868
azanium 1,1,2,2,5,5,5-heptafluoropentane-1-sulfonate
CID 141492025
1,1,8,8,8-pentafluorooctane-1-sulfonic acid
CID 141491851
lithium;hydride;bis(1,1,2,2-tetrafluoroethane-1,2-disulfonyl fluoride)
CID 173049005
1,1,1-trifluoro-4-methylsulfonylbutane
CID 89466029
methyl 10,10,10-trifluorodecane-1-sulfonate
CID 150831281
1,1,1,2,2,5,5,5-octafluoropentane
CID 22457046
N-methylmethanamine;1,1,12,12,12-pentafluorododecane-1-sulfonic acid
CID 171929245
7,7,7-trifluoroheptane-1-sulfonic acid
CID 134206344
6,6,6-trifluoro-N-methyl-2-methylsulfonylhexan-3-amine
CID 104992848

Frequently Asked Questions

What is the IUPAC name of 1,1,4,4,4-pentafluorobutane-1-sulfonyl fluoride?
The IUPAC name of 1,1,4,4,4-pentafluorobutane-1-sulfonyl fluoride (CID 141059223) is 1,1,4,4,4-pentafluorobutane-1-sulfonyl fluoride.
What is the SMILES notation for 1,1,4,4,4-pentafluorobutane-1-sulfonyl fluoride?
The canonical SMILES for 1,1,4,4,4-pentafluorobutane-1-sulfonyl fluoride is O=S(=O)(F)C(F)(F)CCC(F)(F)F.
What is the InChIKey of 1,1,4,4,4-pentafluorobutane-1-sulfonyl fluoride?
The InChIKey is KJPKHRMPASOCGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4F6O2S/c5-3(6,7)1-2-4(8,9)13(10,11)12/h1-2H2.
What are the key properties of 1,1,4,4,4-pentafluorobutane-1-sulfonyl fluoride?
1,1,4,4,4-pentafluorobutane-1-sulfonyl fluoride has a molecular weight of 230.13 g/mol, XLogP of 2.22, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,4,4,4-pentafluorobutane-1-sulfonyl fluoride is sourced from PubChem (CID 141059223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).