1,1,2,2,3,3,4,4,5,5-decafluoro-5-(pentafluoro-λ6-sulfanyl)pentane-1-sulfonic acid

C5HF15O3S2 — CID 139595395

IUPAC1,1,2,2,3,3,4,4,5,5-decafluoro-5-(pentafluoro-λ6-sulfanyl)pentane-1-sulfonic acid
SMILESO=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(F)(F)(F)(F)F
InChIInChI=1S/C5HF15O3S2/c6-1(7,2(8,9)4(12,13)24(21,22)23)3(10,11)5(14,15)25(16,17,18,19)20/h(H,21,22,23)
InChIKeyIGYGSQLEPAJSAD-UHFFFAOYSA-N
MW458.16 g/mol
LogP5.26
Rot. Bonds6

About 1,1,2,2,3,3,4,4,5,5-decafluoro-5-(pentafluoro-λ6-sulfanyl)pentane-1-sulfonic acid

1,1,2,2,3,3,4,4,5,5-decafluoro-5-(pentafluoro-λ6-sulfanyl)pentane-1-sulfonic acid (PubChem CID 139595395) has the molecular formula C5HF15O3S2 and a molecular weight of 458.16 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4,5,5-decafluoro-5-(pentafluoro-λ6-sulfanyl)pentane-1-sulfonic acid.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4,5,5-decafluoro-5-(pentafluoro-λ6-sulfanyl)pentane-1-sulfonic acid
PubChem CID139595395
Molecular FormulaC5HF15O3S2
Molecular Weight458.16 g/mol
Exact Mass457.91
IUPAC Name1,1,2,2,3,3,4,4,5,5-decafluoro-5-(pentafluoro-λ6-sulfanyl)pentane-1-sulfonic acid
SMILESO=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(F)(F)(F)(F)F
InChIInChI=1S/C5HF15O3S2/c6-1(7,2(8,9)4(12,13)24(21,22)23)3(10,11)5(14,15)25(16,17,18,19)20/h(H,21,22,23)
InChIKeyIGYGSQLEPAJSAD-UHFFFAOYSA-N
XLogP5.26
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.16
LogP ≤ 55.26
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'}

Analyze 1,1,2,2,3,3,4,4,5,5-decafluoro-5-(pentafluoro-λ6-sulfanyl)pentane-1-sulfonic acid with MolForge

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Related Compounds

Perfluorohexanesulfonic Acid
CID 67734
Perfluorobutanesulfonic acid
CID 67815
Perfluoropentanesulfonic acid
CID 75922
1-Pentanesulfonyl fluoride, 1,1,2,2,3,3,4,4,5,5,5-undecafluoro-
CID 67816
4-(Pentafluorosulfanyl)perfluorobutyl sulfonic acid
CID 131717604
9-(Pentafluorosulfanyl)perfluorononyl sulfonic acid
CID 139595118
Perfluoro-3-(pentafluoro-lambda6-sulfanyl)-1-propanesulfonic acid
CID 139595495
6-(Pentafluorosulfanyl)perfluorohexyl sulfonic acid
CID 139595603
7-(Pentafluorosulfanyl)perfluoroheptyl sulfonic acid
CID 139596366
8-(Pentafluorosulfanyl)perfluorooctyl sulfonic acid
CID 139596679
Perfluoropentane-1-sulfinic acid
CID 22186453
13C3-Pfbs
CID 165360271

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3,4,4,5,5-decafluoro-5-(pentafluoro-λ6-sulfanyl)pentane-1-sulfonic acid?
The IUPAC name of 1,1,2,2,3,3,4,4,5,5-decafluoro-5-(pentafluoro-λ6-sulfanyl)pentane-1-sulfonic acid (CID 139595395) is 1,1,2,2,3,3,4,4,5,5-decafluoro-5-(pentafluoro-λ6-sulfanyl)pentane-1-sulfonic acid.
What is the SMILES notation for 1,1,2,2,3,3,4,4,5,5-decafluoro-5-(pentafluoro-λ6-sulfanyl)pentane-1-sulfonic acid?
The canonical SMILES for 1,1,2,2,3,3,4,4,5,5-decafluoro-5-(pentafluoro-λ6-sulfanyl)pentane-1-sulfonic acid is O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(F)(F)(F)(F)F.
What is the InChIKey of 1,1,2,2,3,3,4,4,5,5-decafluoro-5-(pentafluoro-λ6-sulfanyl)pentane-1-sulfonic acid?
The InChIKey is IGYGSQLEPAJSAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5HF15O3S2/c6-1(7,2(8,9)4(12,13)24(21,22)23)3(10,11)5(14,15)25(16,17,18,19)20/h(H,21,22,23).
What are the key properties of 1,1,2,2,3,3,4,4,5,5-decafluoro-5-(pentafluoro-λ6-sulfanyl)pentane-1-sulfonic acid?
1,1,2,2,3,3,4,4,5,5-decafluoro-5-(pentafluoro-λ6-sulfanyl)pentane-1-sulfonic acid has a molecular weight of 458.16 g/mol, XLogP of 5.26, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,4,4,5,5-decafluoro-5-(pentafluoro-λ6-sulfanyl)pentane-1-sulfonic acid is sourced from PubChem (CID 139595395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).