1,1,2,3,3,4,4,4-octafluoro-2-methylbutane-1-sulfonic acid

C5H4F8O3S — CID 134187116

IUPAC1,1,2,3,3,4,4,4-octafluoro-2-methylbutane-1-sulfonic acid
SMILESCC(F)(C(F)(F)C(F)(F)F)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C5H4F8O3S/c1-2(6,3(7,8)4(9,10)11)5(12,13)17(14,15)16/h1H3,(H,14,15,16)
InChIKeyYJFGODOUXFENCQ-UHFFFAOYSA-N
MW296.14 g/mol
LogP2.39
Rot. Bonds3

About 1,1,2,3,3,4,4,4-octafluoro-2-methylbutane-1-sulfonic acid

1,1,2,3,3,4,4,4-octafluoro-2-methylbutane-1-sulfonic acid (PubChem CID 134187116) has the molecular formula C5H4F8O3S and a molecular weight of 296.14 g/mol. Its IUPAC name is 1,1,2,3,3,4,4,4-octafluoro-2-methylbutane-1-sulfonic acid.

Molecular Properties

Compound Name1,1,2,3,3,4,4,4-octafluoro-2-methylbutane-1-sulfonic acid
PubChem CID134187116
Molecular FormulaC5H4F8O3S
Molecular Weight296.14 g/mol
Exact Mass295.98
IUPAC Name1,1,2,3,3,4,4,4-octafluoro-2-methylbutane-1-sulfonic acid
SMILESCC(F)(C(F)(F)C(F)(F)F)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C5H4F8O3S/c1-2(6,3(7,8)4(9,10)11)5(12,13)17(14,15)16/h1H3,(H,14,15,16)
InChIKeyYJFGODOUXFENCQ-UHFFFAOYSA-N
XLogP2.39
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.14
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

methanol;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid
CID 144756171
1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid;stibane
CID 173196652
methylsulfanylmethane;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid
CID 162540843
N-methylmethanamine;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-tricosafluoroundecane-1-sulfonic acid
CID 171930141
gallane;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonic acid
CID 173196655
1,1,2,2,3,3,4,4,5,5,5-undecafluoropentane-1-sulfonic acid;hydrofluoride
CID 174742552
1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonic acid;zirconium
CID 174978551
sodium perfluoroheptanesulfonate
CID 87558139
CID 87168941
CID 87168941
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonic acid;hydroiodide
CID 171922713
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonic acid;ytterbium
CID 87251349
lithium;hydride;1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonic acid
CID 173020254

Frequently Asked Questions

What is the IUPAC name of 1,1,2,3,3,4,4,4-octafluoro-2-methylbutane-1-sulfonic acid?
The IUPAC name of 1,1,2,3,3,4,4,4-octafluoro-2-methylbutane-1-sulfonic acid (CID 134187116) is 1,1,2,3,3,4,4,4-octafluoro-2-methylbutane-1-sulfonic acid.
What is the SMILES notation for 1,1,2,3,3,4,4,4-octafluoro-2-methylbutane-1-sulfonic acid?
The canonical SMILES for 1,1,2,3,3,4,4,4-octafluoro-2-methylbutane-1-sulfonic acid is CC(F)(C(F)(F)C(F)(F)F)C(F)(F)S(=O)(=O)O.
What is the InChIKey of 1,1,2,3,3,4,4,4-octafluoro-2-methylbutane-1-sulfonic acid?
The InChIKey is YJFGODOUXFENCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4F8O3S/c1-2(6,3(7,8)4(9,10)11)5(12,13)17(14,15)16/h1H3,(H,14,15,16).
What are the key properties of 1,1,2,3,3,4,4,4-octafluoro-2-methylbutane-1-sulfonic acid?
1,1,2,3,3,4,4,4-octafluoro-2-methylbutane-1-sulfonic acid has a molecular weight of 296.14 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,3,3,4,4,4-octafluoro-2-methylbutane-1-sulfonic acid is sourced from PubChem (CID 134187116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).