1,1,2,3,3,4,4,4-octafluorobutane-1-sulfonic acid

C4H2F8O3S — CID 87672454

IUPAC1,1,2,3,3,4,4,4-octafluorobutane-1-sulfonic acid
SMILESO=S(=O)(O)C(F)(F)C(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C4H2F8O3S/c5-1(2(6,7)4(10,11)12)3(8,9)16(13,14)15/h1H,(H,13,14,15)
InChIKeyNMNMEAKGNXYDIC-UHFFFAOYSA-N
MW282.11 g/mol
LogP2.00
Rot. Bonds3

About 1,1,2,3,3,4,4,4-octafluorobutane-1-sulfonic acid

1,1,2,3,3,4,4,4-octafluorobutane-1-sulfonic acid (PubChem CID 87672454) has the molecular formula C4H2F8O3S and a molecular weight of 282.11 g/mol. Its IUPAC name is 1,1,2,3,3,4,4,4-octafluorobutane-1-sulfonic acid.

Molecular Properties

Compound Name1,1,2,3,3,4,4,4-octafluorobutane-1-sulfonic acid
PubChem CID87672454
Molecular FormulaC4H2F8O3S
Molecular Weight282.11 g/mol
Exact Mass281.96
IUPAC Name1,1,2,3,3,4,4,4-octafluorobutane-1-sulfonic acid
SMILESO=S(=O)(O)C(F)(F)C(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C4H2F8O3S/c5-1(2(6,7)4(10,11)12)3(8,9)16(13,14)15/h1H,(H,13,14,15)
InChIKeyNMNMEAKGNXYDIC-UHFFFAOYSA-N
XLogP2.00
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.11
LogP ≤ 52.00
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

2-chloro-1,1,2-trifluoroethanesulfonic acid
CID 18504267
azane;1,1,2-trifluorobutane-1-sulfonic acid
CID 173170473
2-chloro-1,1-difluoropropane-1-sulfonic acid
CID 150355629
bis(1,1,2,3,3,3-hexafluoropropane-1-sulfonic acid);bis(4-iodophenol)
CID 171927278
trifluoromethanesulfonic acid;hydrofluoride
CID 87139590
platinum;trifluoromethanesulfonic acid
CID 87655055
bis(trifluoromethanesulfonic acid);ytterbium
CID 72641674
osmium;bis(trifluoromethanesulfonic acid)
CID 174919112
trifluoromethanesulfonic acid;zinc
CID 45051803
1,1,3,3,4,4,4-heptafluorobutan-2-one;sulfuric acid
CID 22759346
1,2,2,3,3,4,4,4-octafluorobutane-1-sulfonic acid
CID 134206529
lithium;hydride;1,1,2,2,2-pentafluoroethanesulfonic acid
CID 173036129

Frequently Asked Questions

What is the IUPAC name of 1,1,2,3,3,4,4,4-octafluorobutane-1-sulfonic acid?
The IUPAC name of 1,1,2,3,3,4,4,4-octafluorobutane-1-sulfonic acid (CID 87672454) is 1,1,2,3,3,4,4,4-octafluorobutane-1-sulfonic acid.
What is the SMILES notation for 1,1,2,3,3,4,4,4-octafluorobutane-1-sulfonic acid?
The canonical SMILES for 1,1,2,3,3,4,4,4-octafluorobutane-1-sulfonic acid is O=S(=O)(O)C(F)(F)C(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1,1,2,3,3,4,4,4-octafluorobutane-1-sulfonic acid?
The InChIKey is NMNMEAKGNXYDIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H2F8O3S/c5-1(2(6,7)4(10,11)12)3(8,9)16(13,14)15/h1H,(H,13,14,15).
What are the key properties of 1,1,2,3,3,4,4,4-octafluorobutane-1-sulfonic acid?
1,1,2,3,3,4,4,4-octafluorobutane-1-sulfonic acid has a molecular weight of 282.11 g/mol, XLogP of 2.00, 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-octafluorobutane-1-sulfonic acid is sourced from PubChem (CID 87672454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).