1,1,3,3,4,4,4-heptafluorobutan-2-one;sulfuric acid

C4H3F7O5S — CID 22759346

IUPAC1,1,3,3,4,4,4-heptafluorobutan-2-one;sulfuric acid
SMILESO=C(C(F)F)C(F)(F)C(F)(F)F.O=S(=O)(O)O
InChIInChI=1S/C4HF7O.H2O4S/c5-2(6)1(12)3(7,8)4(9,10)11;1-5(2,3)4/h2H;(H2,1,2,3,4)
InChIKeyFHBGRWSESPNCTL-UHFFFAOYSA-N
MW296.12 g/mol
LogP1.37
Rot. Bonds2

About 1,1,3,3,4,4,4-heptafluorobutan-2-one;sulfuric acid

1,1,3,3,4,4,4-heptafluorobutan-2-one;sulfuric acid (PubChem CID 22759346) has the molecular formula C4H3F7O5S and a molecular weight of 296.12 g/mol. Its IUPAC name is 1,1,3,3,4,4,4-heptafluorobutan-2-one;sulfuric acid.

Molecular Properties

Compound Name1,1,3,3,4,4,4-heptafluorobutan-2-one;sulfuric acid
PubChem CID22759346
Molecular FormulaC4H3F7O5S
Molecular Weight296.12 g/mol
Exact Mass295.96
IUPAC Name1,1,3,3,4,4,4-heptafluorobutan-2-one;sulfuric acid
SMILESO=C(C(F)F)C(F)(F)C(F)(F)F.O=S(=O)(O)O
InChIInChI=1S/C4HF7O.H2O4S/c5-2(6)1(12)3(7,8)4(9,10)11;1-5(2,3)4/h2H;(H2,1,2,3,4)
InChIKeyFHBGRWSESPNCTL-UHFFFAOYSA-N
XLogP1.37
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.12
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

1,1,2,3,3,4,4,4-octafluorobutane-1-sulfonic acid
CID 87672454
(4S)-4-amino-1,1,1,2,2-pentafluoro-5-methylhexan-3-one
CID 11830941
1,1,1,3,3,3-hexafluoropropan-2-ol;sulfuric acid
CID 146471813
(4S)-4-amino-1,1,1,2,2-pentafluoro-5-methylhexan-3-one;hydrochloride
CID 131719225
1,2,2,3,3,4,4,4-octafluorobutane-1-sulfonic acid
CID 134206529
trifluoromethylsulfonyl 2,2,3,3,3-pentafluoropropanoate
CID 151360600
S-propan-2-yl 2,2,3,3,3-pentafluoropropanethioate
CID 71388390
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

Frequently Asked Questions

What is the IUPAC name of 1,1,3,3,4,4,4-heptafluorobutan-2-one;sulfuric acid?
The IUPAC name of 1,1,3,3,4,4,4-heptafluorobutan-2-one;sulfuric acid (CID 22759346) is 1,1,3,3,4,4,4-heptafluorobutan-2-one;sulfuric acid.
What is the SMILES notation for 1,1,3,3,4,4,4-heptafluorobutan-2-one;sulfuric acid?
The canonical SMILES for 1,1,3,3,4,4,4-heptafluorobutan-2-one;sulfuric acid is O=C(C(F)F)C(F)(F)C(F)(F)F.O=S(=O)(O)O.
What is the InChIKey of 1,1,3,3,4,4,4-heptafluorobutan-2-one;sulfuric acid?
The InChIKey is FHBGRWSESPNCTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C4HF7O.H2O4S/c5-2(6)1(12)3(7,8)4(9,10)11;1-5(2,3)4/h2H;(H2,1,2,3,4).
What are the key properties of 1,1,3,3,4,4,4-heptafluorobutan-2-one;sulfuric acid?
1,1,3,3,4,4,4-heptafluorobutan-2-one;sulfuric acid has a molecular weight of 296.12 g/mol, XLogP of 1.37, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3,3,4,4,4-heptafluorobutan-2-one;sulfuric acid is sourced from PubChem (CID 22759346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).