1,1,2,2,3,3,4,4,4-nonafluorobutyl hydrogen sulfate

C4HF9O4S — CID 14163497

IUPAC1,1,2,2,3,3,4,4,4-nonafluorobutyl hydrogen sulfate
SMILESO=S(=O)(O)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C4HF9O4S/c5-1(6,3(9,10)11)2(7,8)4(12,13)17-18(14,15)16/h(H,14,15,16)
InChIKeyHWQVRCIYKVSCHF-UHFFFAOYSA-N
MW316.10 g/mol
LogP2.23
Rot. Bonds4

About 1,1,2,2,3,3,4,4,4-nonafluorobutyl hydrogen sulfate

1,1,2,2,3,3,4,4,4-nonafluorobutyl hydrogen sulfate (PubChem CID 14163497) has the molecular formula C4HF9O4S and a molecular weight of 316.10 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4,4-nonafluorobutyl hydrogen sulfate.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4,4-nonafluorobutyl hydrogen sulfate
PubChem CID14163497
Molecular FormulaC4HF9O4S
Molecular Weight316.10 g/mol
Exact Mass315.95
IUPAC Name1,1,2,2,3,3,4,4,4-nonafluorobutyl hydrogen sulfate
SMILESO=S(=O)(O)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C4HF9O4S/c5-1(6,3(9,10)11)2(7,8)4(12,13)17-18(14,15)16/h(H,14,15,16)
InChIKeyHWQVRCIYKVSCHF-UHFFFAOYSA-N
XLogP2.23
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.10
LogP ≤ 52.23
H-Bond Donors ≤ 51
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

[1,1,2,3,3,3-Hexafluoro-2-(trifluoromethyl)propyl] hydrogen sulfate
CID 162345126
Pentafluoroethyl hydrogen sulfate
CID 22673152
1,1,1,2,2,3,3,4,4,4-Decafluorobutane;sulfuric acid
CID 23205451
Potassium 1,1,2,2,3,3,4,4,4-nonafluorobutyl sulfate
CID 23686253
Bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl) sulfate
CID 87155115
Bis(1,1,2,2,3,3,3-heptafluoropropyl) sulfate
CID 87155540
Perfluoropropyl hydrogen sulfate
CID 87623535
1,1,2,2,3,3,4-Heptafluorobutyl hydrogen sulfate
CID 87842149
Perfluoropentane sulfate
CID 88532735
(1,2,2,3,3,4,4-Heptafluorocyclobutyl) hydrogen sulfate
CID 88674905
1,1,2,2,3,3,4,4,4-Nonafluorobutyl hydrogen sulfite
CID 89667278
1,1,2,2,3,3,4,4,4-Nonafluorobutyl sulfate
CID 147860805

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3,4,4,4-nonafluorobutyl hydrogen sulfate?
The IUPAC name of 1,1,2,2,3,3,4,4,4-nonafluorobutyl hydrogen sulfate (CID 14163497) is 1,1,2,2,3,3,4,4,4-nonafluorobutyl hydrogen sulfate.
What is the SMILES notation for 1,1,2,2,3,3,4,4,4-nonafluorobutyl hydrogen sulfate?
The canonical SMILES for 1,1,2,2,3,3,4,4,4-nonafluorobutyl hydrogen sulfate is O=S(=O)(O)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1,1,2,2,3,3,4,4,4-nonafluorobutyl hydrogen sulfate?
The InChIKey is HWQVRCIYKVSCHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C4HF9O4S/c5-1(6,3(9,10)11)2(7,8)4(12,13)17-18(14,15)16/h(H,14,15,16).
What are the key properties of 1,1,2,2,3,3,4,4,4-nonafluorobutyl hydrogen sulfate?
1,1,2,2,3,3,4,4,4-nonafluorobutyl hydrogen sulfate has a molecular weight of 316.10 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,4,4,4-nonafluorobutyl hydrogen sulfate is sourced from PubChem (CID 14163497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).