1,1,2,2,3,3-hexafluoro-3-(pentafluoro-λ6-sulfanyl)propane-1-sulfonic acid

C3HF11O3S2 — CID 139595495

IUPAC1,1,2,2,3,3-hexafluoro-3-(pentafluoro-λ6-sulfanyl)propane-1-sulfonic acid
SMILESO=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)S(F)(F)(F)(F)F
InChIInChI=1S/C3HF11O3S2/c4-1(5,2(6,7)18(15,16)17)3(8,9)19(10,11,12,13)14/h(H,15,16,17)
InChIKeyIWGBXUMIEVQVSE-UHFFFAOYSA-N
MW358.15 g/mol
LogP3.99
Rot. Bonds4

About 1,1,2,2,3,3-hexafluoro-3-(pentafluoro-λ6-sulfanyl)propane-1-sulfonic acid

1,1,2,2,3,3-hexafluoro-3-(pentafluoro-λ6-sulfanyl)propane-1-sulfonic acid (PubChem CID 139595495) has the molecular formula C3HF11O3S2 and a molecular weight of 358.15 g/mol. Its IUPAC name is 1,1,2,2,3,3-hexafluoro-3-(pentafluoro-λ6-sulfanyl)propane-1-sulfonic acid.

Molecular Properties

Compound Name1,1,2,2,3,3-hexafluoro-3-(pentafluoro-λ6-sulfanyl)propane-1-sulfonic acid
PubChem CID139595495
Molecular FormulaC3HF11O3S2
Molecular Weight358.15 g/mol
Exact Mass357.92
IUPAC Name1,1,2,2,3,3-hexafluoro-3-(pentafluoro-λ6-sulfanyl)propane-1-sulfonic acid
SMILESO=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)S(F)(F)(F)(F)F
InChIInChI=1S/C3HF11O3S2/c4-1(5,2(6,7)18(15,16)17)3(8,9)19(10,11,12,13)14/h(H,15,16,17)
InChIKeyIWGBXUMIEVQVSE-UHFFFAOYSA-N
XLogP3.99
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.15
LogP ≤ 53.99
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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Related Compounds

Perfluorobutanesulfonic acid
CID 67815
Pentafluoroethanesulfonic acid
CID 10219841
Perfluoropropanesulfonic acid
CID 9859771
4-(Pentafluorosulfanyl)perfluorobutyl sulfonic acid
CID 131717604
5-(Pentafluorosulfanyl)perfluoropentyl sulfonic acid
CID 139595395
6-(Pentafluorosulfanyl)perfluorohexyl sulfonic acid
CID 139595603
Heptafluoro-1-propanesulfinic acid
CID 22186452
Tetrafluoro-1,2-ethanedisulfonic acid
CID 13848000
1,1,1,2,3,3,3-Heptafluoro-propane-2-sulfinic acid
CID 12522022
13C3-Pfbs
CID 165360271
1,1,2,2,3,3-Hexafluoro-1,3-propanedisulfonyl difluoride
CID 11130879
Perfluoro-2-propanesulfonyl fluoride
CID 13721944

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3-hexafluoro-3-(pentafluoro-λ6-sulfanyl)propane-1-sulfonic acid?
The IUPAC name of 1,1,2,2,3,3-hexafluoro-3-(pentafluoro-λ6-sulfanyl)propane-1-sulfonic acid (CID 139595495) is 1,1,2,2,3,3-hexafluoro-3-(pentafluoro-λ6-sulfanyl)propane-1-sulfonic acid.
What is the SMILES notation for 1,1,2,2,3,3-hexafluoro-3-(pentafluoro-λ6-sulfanyl)propane-1-sulfonic acid?
The canonical SMILES for 1,1,2,2,3,3-hexafluoro-3-(pentafluoro-λ6-sulfanyl)propane-1-sulfonic acid is O=S(=O)(O)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-hexafluoro-3-(pentafluoro-λ6-sulfanyl)propane-1-sulfonic acid?
The InChIKey is IWGBXUMIEVQVSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C3HF11O3S2/c4-1(5,2(6,7)18(15,16)17)3(8,9)19(10,11,12,13)14/h(H,15,16,17).
What are the key properties of 1,1,2,2,3,3-hexafluoro-3-(pentafluoro-λ6-sulfanyl)propane-1-sulfonic acid?
1,1,2,2,3,3-hexafluoro-3-(pentafluoro-λ6-sulfanyl)propane-1-sulfonic acid has a molecular weight of 358.15 g/mol, XLogP of 3.99, 4 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-hexafluoro-3-(pentafluoro-λ6-sulfanyl)propane-1-sulfonic acid is sourced from PubChem (CID 139595495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).