2,2,4,4,6,6,8,8-octafluorooctyl hydrogen sulfate

C8H10F8O4S — CID 163324520

IUPAC2,2,4,4,6,6,8,8-octafluorooctyl hydrogen sulfate
SMILESO=S(=O)(O)OCC(F)(F)CC(F)(F)CC(F)(F)CC(F)F
InChIInChI=1S/C8H10F8O4S/c9-5(10)1-6(11,12)2-7(13,14)3-8(15,16)4-20-21(17,18)19/h5H,1-4H2,(H,17,18,19)
InChIKeyQKCQAPSOAOIYPT-UHFFFAOYSA-N
MW354.22 g/mol
LogP3.15
Rot. Bonds9

About 2,2,4,4,6,6,8,8-octafluorooctyl hydrogen sulfate

2,2,4,4,6,6,8,8-octafluorooctyl hydrogen sulfate (PubChem CID 163324520) has the molecular formula C8H10F8O4S and a molecular weight of 354.22 g/mol. Its IUPAC name is 2,2,4,4,6,6,8,8-octafluorooctyl hydrogen sulfate.

Molecular Properties

Compound Name2,2,4,4,6,6,8,8-octafluorooctyl hydrogen sulfate
PubChem CID163324520
Molecular FormulaC8H10F8O4S
Molecular Weight354.22 g/mol
Exact Mass354.02
IUPAC Name2,2,4,4,6,6,8,8-octafluorooctyl hydrogen sulfate
SMILESO=S(=O)(O)OCC(F)(F)CC(F)(F)CC(F)(F)CC(F)F
InChIInChI=1S/C8H10F8O4S/c9-5(10)1-6(11,12)2-7(13,14)3-8(15,16)4-20-21(17,18)19/h5H,1-4H2,(H,17,18,19)
InChIKeyQKCQAPSOAOIYPT-UHFFFAOYSA-N
XLogP3.15
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.22
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,4,4,6,6,8,8-octafluorooctyl hydrogen sulfate?
The IUPAC name of 2,2,4,4,6,6,8,8-octafluorooctyl hydrogen sulfate (CID 163324520) is 2,2,4,4,6,6,8,8-octafluorooctyl hydrogen sulfate.
What is the SMILES notation for 2,2,4,4,6,6,8,8-octafluorooctyl hydrogen sulfate?
The canonical SMILES for 2,2,4,4,6,6,8,8-octafluorooctyl hydrogen sulfate is O=S(=O)(O)OCC(F)(F)CC(F)(F)CC(F)(F)CC(F)F.
What is the InChIKey of 2,2,4,4,6,6,8,8-octafluorooctyl hydrogen sulfate?
The InChIKey is QKCQAPSOAOIYPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F8O4S/c9-5(10)1-6(11,12)2-7(13,14)3-8(15,16)4-20-21(17,18)19/h5H,1-4H2,(H,17,18,19).
What are the key properties of 2,2,4,4,6,6,8,8-octafluorooctyl hydrogen sulfate?
2,2,4,4,6,6,8,8-octafluorooctyl hydrogen sulfate has a molecular weight of 354.22 g/mol, XLogP of 3.15, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4,4,6,6,8,8-octafluorooctyl hydrogen sulfate is sourced from PubChem (CID 163324520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).