4,4,5,5,5-pentafluoropentane-2-sulfonic acid

C5H7F5O3S — CID 87154425

IUPAC4,4,5,5,5-pentafluoropentane-2-sulfonic acid
SMILESCC(CC(F)(F)C(F)(F)F)S(=O)(=O)O
InChIInChI=1S/C5H7F5O3S/c1-3(14(11,12)13)2-4(6,7)5(8,9)10/h3H,2H2,1H3,(H,11,12,13)
InChIKeyFSUIDICZYFLRLF-UHFFFAOYSA-N
MW242.16 g/mol
LogP1.85
Rot. Bonds3

About 4,4,5,5,5-pentafluoropentane-2-sulfonic acid

4,4,5,5,5-pentafluoropentane-2-sulfonic acid (PubChem CID 87154425) has the molecular formula C5H7F5O3S and a molecular weight of 242.16 g/mol. Its IUPAC name is 4,4,5,5,5-pentafluoropentane-2-sulfonic acid.

Molecular Properties

Compound Name4,4,5,5,5-pentafluoropentane-2-sulfonic acid
PubChem CID87154425
Molecular FormulaC5H7F5O3S
Molecular Weight242.16 g/mol
Exact Mass242.00
IUPAC Name4,4,5,5,5-pentafluoropentane-2-sulfonic acid
SMILESCC(CC(F)(F)C(F)(F)F)S(=O)(=O)O
InChIInChI=1S/C5H7F5O3S/c1-3(14(11,12)13)2-4(6,7)5(8,9)10/h3H,2H2,1H3,(H,11,12,13)
InChIKeyFSUIDICZYFLRLF-UHFFFAOYSA-N
XLogP1.85
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.16
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 4,4,5,5,5-pentafluoropentane-2-sulfonic acid?
The IUPAC name of 4,4,5,5,5-pentafluoropentane-2-sulfonic acid (CID 87154425) is 4,4,5,5,5-pentafluoropentane-2-sulfonic acid.
What is the SMILES notation for 4,4,5,5,5-pentafluoropentane-2-sulfonic acid?
The canonical SMILES for 4,4,5,5,5-pentafluoropentane-2-sulfonic acid is CC(CC(F)(F)C(F)(F)F)S(=O)(=O)O.
What is the InChIKey of 4,4,5,5,5-pentafluoropentane-2-sulfonic acid?
The InChIKey is FSUIDICZYFLRLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7F5O3S/c1-3(14(11,12)13)2-4(6,7)5(8,9)10/h3H,2H2,1H3,(H,11,12,13).
What are the key properties of 4,4,5,5,5-pentafluoropentane-2-sulfonic acid?
4,4,5,5,5-pentafluoropentane-2-sulfonic acid has a molecular weight of 242.16 g/mol, XLogP of 1.85, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5,5-pentafluoropentane-2-sulfonic acid is sourced from PubChem (CID 87154425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).