3,3,4,4,5,5,5-heptafluoro-1-hydroxypentane-1-sulfonic acid

C5H5F7O4S — CID 163324018

IUPAC3,3,4,4,5,5,5-heptafluoro-1-hydroxypentane-1-sulfonic acid
SMILESO=S(=O)(O)C(O)CC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C5H5F7O4S/c6-3(7,1-2(13)17(14,15)16)4(8,9)5(10,11)12/h2,13H,1H2,(H,14,15,16)
InChIKeyXVMUWRHNIQREHG-UHFFFAOYSA-N
MW294.14 g/mol
LogP1.42
Rot. Bonds4

About 3,3,4,4,5,5,5-heptafluoro-1-hydroxypentane-1-sulfonic acid

3,3,4,4,5,5,5-heptafluoro-1-hydroxypentane-1-sulfonic acid (PubChem CID 163324018) has the molecular formula C5H5F7O4S and a molecular weight of 294.14 g/mol. Its IUPAC name is 3,3,4,4,5,5,5-heptafluoro-1-hydroxypentane-1-sulfonic acid.

Molecular Properties

Compound Name3,3,4,4,5,5,5-heptafluoro-1-hydroxypentane-1-sulfonic acid
PubChem CID163324018
Molecular FormulaC5H5F7O4S
Molecular Weight294.14 g/mol
Exact Mass293.98
IUPAC Name3,3,4,4,5,5,5-heptafluoro-1-hydroxypentane-1-sulfonic acid
SMILESO=S(=O)(O)C(O)CC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C5H5F7O4S/c6-3(7,1-2(13)17(14,15)16)4(8,9)5(10,11)12/h2,13H,1H2,(H,14,15,16)
InChIKeyXVMUWRHNIQREHG-UHFFFAOYSA-N
XLogP1.42
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.14
LogP ≤ 51.42
H-Bond Donors ≤ 52
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-Hydroxy-5:2 fluorotelomer sulfonic acid
CID 139594501
1-Hydroxy-4:2 fluorotelomer sulfonic acid
CID 139594984
1-Hydroxy-6:2 fluorotelomer sulfonic acid
CID 139597220
1-Hydroxy-8:2 fluorotelomer sulfonic acid
CID 139597522
1-Hydroxy-7:2 fluorotelomer sulfonic acid
CID 139598315
2,2,3,3,4,4,4-Heptafluoro-1-hydroxy-butane-1-sulfonic acid
CID 356558
2,2,3,3,4,4,5,5-Octafluoro-1,6-dihydroxy-hexane-1,6-disulfonic acid
CID 356560
Sodium 2,2,3,3,4,4,5,5-octafluoro-1,6-dihydroxyhexane-1,6-disulfonic acid
CID 54608922
Sodium 2,2,3,3,4,4,4-heptafluoro-1-hydroxybutane-1-sulfonic acid
CID 54611907
1-Hydroxy-2:2 fluorotelomer sulfonate
CID 163324017
1-Hydroxy-9:2 fluorotelomer sulfonate
CID 163324019
1-Hydroxy-10:2 fluorotelomer sulfonate
CID 163324020

Frequently Asked Questions

What is the IUPAC name of 3,3,4,4,5,5,5-heptafluoro-1-hydroxypentane-1-sulfonic acid?
The IUPAC name of 3,3,4,4,5,5,5-heptafluoro-1-hydroxypentane-1-sulfonic acid (CID 163324018) is 3,3,4,4,5,5,5-heptafluoro-1-hydroxypentane-1-sulfonic acid.
What is the SMILES notation for 3,3,4,4,5,5,5-heptafluoro-1-hydroxypentane-1-sulfonic acid?
The canonical SMILES for 3,3,4,4,5,5,5-heptafluoro-1-hydroxypentane-1-sulfonic acid is O=S(=O)(O)C(O)CC(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 3,3,4,4,5,5,5-heptafluoro-1-hydroxypentane-1-sulfonic acid?
The InChIKey is XVMUWRHNIQREHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5F7O4S/c6-3(7,1-2(13)17(14,15)16)4(8,9)5(10,11)12/h2,13H,1H2,(H,14,15,16).
What are the key properties of 3,3,4,4,5,5,5-heptafluoro-1-hydroxypentane-1-sulfonic acid?
3,3,4,4,5,5,5-heptafluoro-1-hydroxypentane-1-sulfonic acid has a molecular weight of 294.14 g/mol, XLogP of 1.42, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4,5,5,5-heptafluoro-1-hydroxypentane-1-sulfonic acid is sourced from PubChem (CID 163324018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).