2,2,3,3,4,4,5,5-octafluoro-5-sulfopentanoic acid

C5H2F8O5S — CID 87387700

IUPAC2,2,3,3,4,4,5,5-octafluoro-5-sulfopentanoic acid
SMILESO=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C5H2F8O5S/c6-2(7,1(14)15)3(8,9)4(10,11)5(12,13)19(16,17)18/h(H,14,15)(H,16,17,18)
InChIKeyXGJLBNPYUPDHBQ-UHFFFAOYSA-N
MW326.12 g/mol
LogP1.46
Rot. Bonds5

About 2,2,3,3,4,4,5,5-octafluoro-5-sulfopentanoic acid

2,2,3,3,4,4,5,5-octafluoro-5-sulfopentanoic acid (PubChem CID 87387700) has the molecular formula C5H2F8O5S and a molecular weight of 326.12 g/mol. Its IUPAC name is 2,2,3,3,4,4,5,5-octafluoro-5-sulfopentanoic acid.

Molecular Properties

Compound Name2,2,3,3,4,4,5,5-octafluoro-5-sulfopentanoic acid
PubChem CID87387700
Molecular FormulaC5H2F8O5S
Molecular Weight326.12 g/mol
Exact Mass325.95
IUPAC Name2,2,3,3,4,4,5,5-octafluoro-5-sulfopentanoic acid
SMILESO=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C5H2F8O5S/c6-2(7,1(14)15)3(8,9)4(10,11)5(12,13)19(16,17)18/h(H,14,15)(H,16,17,18)
InChIKeyXGJLBNPYUPDHBQ-UHFFFAOYSA-N
XLogP1.46
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.12
LogP ≤ 51.46
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

2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoic acid;1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonic acid
CID 174948636
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,11,11,11-henicosafluoro-10-oxoundecane-1-sulfonic acid
CID 163324060
2,2,3,3,4,4,5,5,6,6-decafluoroheptanedioic acid
CID 4118201
2,2,3,3,4,4,5,5-octafluoro-5-sulfopentanoic acid;bis(2-phenylbenzenethiol)
CID 173109378
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodecanoic acid;sulfurofluoridic acid
CID 175690078
1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid;stibane
CID 173196652
2,2,3,3,4,4-hexafluorobutane-1,1,1,4-tetrasulfonic acid
CID 87431727
potassium;1,1,2,2,3,3-hexafluoropropane-1,3-disulfonic acid;hydride
CID 173109555
lithium;hydride;1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonic acid
CID 173020254
1,1,2,2,3,3,4,4,5,5,5-undecafluoropentane-1-sulfonic acid;hydrofluoride
CID 174742552
sodium perfluoroheptanesulfonate
CID 87558139
methanol;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid
CID 144756171

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4,5,5-octafluoro-5-sulfopentanoic acid?
The IUPAC name of 2,2,3,3,4,4,5,5-octafluoro-5-sulfopentanoic acid (CID 87387700) is 2,2,3,3,4,4,5,5-octafluoro-5-sulfopentanoic acid.
What is the SMILES notation for 2,2,3,3,4,4,5,5-octafluoro-5-sulfopentanoic acid?
The canonical SMILES for 2,2,3,3,4,4,5,5-octafluoro-5-sulfopentanoic acid is O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O.
What is the InChIKey of 2,2,3,3,4,4,5,5-octafluoro-5-sulfopentanoic acid?
The InChIKey is XGJLBNPYUPDHBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H2F8O5S/c6-2(7,1(14)15)3(8,9)4(10,11)5(12,13)19(16,17)18/h(H,14,15)(H,16,17,18).
What are the key properties of 2,2,3,3,4,4,5,5-octafluoro-5-sulfopentanoic acid?
2,2,3,3,4,4,5,5-octafluoro-5-sulfopentanoic acid has a molecular weight of 326.12 g/mol, XLogP of 1.46, 5 rotatable bonds, 2 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-octafluoro-5-sulfopentanoic acid is sourced from PubChem (CID 87387700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).