4,4,5,5,5-pentafluoropentyl hydrogen sulfate

C5H7F5O4S — CID 86233917

IUPAC4,4,5,5,5-pentafluoropentyl hydrogen sulfate
SMILESO=S(=O)(O)OCCCC(F)(F)C(F)(F)F
InChIInChI=1S/C5H7F5O4S/c6-4(7,5(8,9)10)2-1-3-14-15(11,12)13/h1-3H2,(H,11,12,13)
InChIKeySZNKTIUSIMCHRA-UHFFFAOYSA-N
MW258.16 g/mol
LogP1.78
Rot. Bonds5

About 4,4,5,5,5-pentafluoropentyl hydrogen sulfate

4,4,5,5,5-pentafluoropentyl hydrogen sulfate (PubChem CID 86233917) has the molecular formula C5H7F5O4S and a molecular weight of 258.16 g/mol. Its IUPAC name is 4,4,5,5,5-pentafluoropentyl hydrogen sulfate.

Molecular Properties

Compound Name4,4,5,5,5-pentafluoropentyl hydrogen sulfate
PubChem CID86233917
Molecular FormulaC5H7F5O4S
Molecular Weight258.16 g/mol
Exact Mass258.00
IUPAC Name4,4,5,5,5-pentafluoropentyl hydrogen sulfate
SMILESO=S(=O)(O)OCCCC(F)(F)C(F)(F)F
InChIInChI=1S/C5H7F5O4S/c6-4(7,5(8,9)10)2-1-3-14-15(11,12)13/h1-3H2,(H,11,12,13)
InChIKeySZNKTIUSIMCHRA-UHFFFAOYSA-N
XLogP1.78
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.16
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 4,4,5,5,5-pentafluoropentyl hydrogen sulfate?
The IUPAC name of 4,4,5,5,5-pentafluoropentyl hydrogen sulfate (CID 86233917) is 4,4,5,5,5-pentafluoropentyl hydrogen sulfate.
What is the SMILES notation for 4,4,5,5,5-pentafluoropentyl hydrogen sulfate?
The canonical SMILES for 4,4,5,5,5-pentafluoropentyl hydrogen sulfate is O=S(=O)(O)OCCCC(F)(F)C(F)(F)F.
What is the InChIKey of 4,4,5,5,5-pentafluoropentyl hydrogen sulfate?
The InChIKey is SZNKTIUSIMCHRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7F5O4S/c6-4(7,5(8,9)10)2-1-3-14-15(11,12)13/h1-3H2,(H,11,12,13).
What are the key properties of 4,4,5,5,5-pentafluoropentyl hydrogen sulfate?
4,4,5,5,5-pentafluoropentyl hydrogen sulfate has a molecular weight of 258.16 g/mol, XLogP of 1.78, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5,5-pentafluoropentyl hydrogen sulfate is sourced from PubChem (CID 86233917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).