2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl hydrogen sulfate

C8H3F15O4S — CID 87841913

IUPAC2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl hydrogen sulfate
SMILESO=S(=O)(O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H3F15O4S/c9-2(10,1-27-28(24,25)26)3(11,12)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)23/h1H2,(H,24,25,26)
InChIKeyWMSXIEVIBJKEFR-UHFFFAOYSA-N
MW480.15 g/mol
LogP4.18
Rot. Bonds8

About 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl hydrogen sulfate

2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl hydrogen sulfate (PubChem CID 87841913) has the molecular formula C8H3F15O4S and a molecular weight of 480.15 g/mol. Its IUPAC name is 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl hydrogen sulfate.

Molecular Properties

Compound Name2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl hydrogen sulfate
PubChem CID87841913
Molecular FormulaC8H3F15O4S
Molecular Weight480.15 g/mol
Exact Mass479.95
IUPAC Name2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl hydrogen sulfate
SMILESO=S(=O)(O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H3F15O4S/c9-2(10,1-27-28(24,25)26)3(11,12)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)23/h1H2,(H,24,25,26)
InChIKeyWMSXIEVIBJKEFR-UHFFFAOYSA-N
XLogP4.18
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.15
LogP ≤ 54.18
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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Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl hydrogen sulfate?
The IUPAC name of 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl hydrogen sulfate (CID 87841913) is 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl hydrogen sulfate.
What is the SMILES notation for 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl hydrogen sulfate?
The canonical SMILES for 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl hydrogen sulfate is O=S(=O)(O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl hydrogen sulfate?
The InChIKey is WMSXIEVIBJKEFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3F15O4S/c9-2(10,1-27-28(24,25)26)3(11,12)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)23/h1H2,(H,24,25,26).
What are the key properties of 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl hydrogen sulfate?
2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl hydrogen sulfate has a molecular weight of 480.15 g/mol, XLogP of 4.18, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl hydrogen sulfate is sourced from PubChem (CID 87841913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).