1,1,2,2,3,3,4,4-octafluoro-4-(pentafluoro-λ6-sulfanyl)butane-1-sulfonic acid

C4HF13O3S2 — CID 131717604

IUPAC1,1,2,2,3,3,4,4-octafluoro-4-(pentafluoro-λ6-sulfanyl)butane-1-sulfonic acid
SMILESO=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(F)(F)(F)(F)F
InChIInChI=1S/C4HF13O3S2/c5-1(6,3(9,10)21(18,19)20)2(7,8)4(11,12)22(13,14,15,16)17/h(H,18,19,20)
InChIKeyKPEXJJSCKDVSIK-UHFFFAOYSA-N
MW408.16 g/mol
LogP4.63
Rot. Bonds5

About 1,1,2,2,3,3,4,4-octafluoro-4-(pentafluoro-λ6-sulfanyl)butane-1-sulfonic acid

1,1,2,2,3,3,4,4-octafluoro-4-(pentafluoro-λ6-sulfanyl)butane-1-sulfonic acid (PubChem CID 131717604) has the molecular formula C4HF13O3S2 and a molecular weight of 408.16 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4-octafluoro-4-(pentafluoro-λ6-sulfanyl)butane-1-sulfonic acid.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4-octafluoro-4-(pentafluoro-λ6-sulfanyl)butane-1-sulfonic acid
PubChem CID131717604
Molecular FormulaC4HF13O3S2
Molecular Weight408.16 g/mol
Exact Mass407.92
IUPAC Name1,1,2,2,3,3,4,4-octafluoro-4-(pentafluoro-λ6-sulfanyl)butane-1-sulfonic acid
SMILESO=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(F)(F)(F)(F)F
InChIInChI=1S/C4HF13O3S2/c5-1(6,3(9,10)21(18,19)20)2(7,8)4(11,12)22(13,14,15,16)17/h(H,18,19,20)
InChIKeyKPEXJJSCKDVSIK-UHFFFAOYSA-N
XLogP4.63
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.16
LogP ≤ 54.63
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
Perfluoro-1-butanesulfonyl fluoride
CID 67814
1-Butanesulfinic acid, 1,1,2,2,3,3,4,4,4-nonafluoro-
CID 596595
Perfluoropentanesulfonic acid
CID 75922
Perfluoropropanesulfonic acid
CID 9859771
5-(Pentafluorosulfanyl)perfluoropentyl sulfonic acid
CID 139595395
Perfluoro-3-(pentafluoro-lambda6-sulfanyl)-1-propanesulfonic acid
CID 139595495
6-(Pentafluorosulfanyl)perfluorohexyl sulfonic acid
CID 139595603
7-(Pentafluorosulfanyl)perfluoroheptyl sulfonic acid
CID 139596366
1,1,2,3,3,3-Hexafluoro-2-(trifluoromethyl)propanesulphonic acid
CID 3022201
13C3-Pfbs
CID 165360271
1,1,2,2,3,3,4,4-Octafluoro-1,4-butanedisulfonyl difluoride
CID 14384436

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3,4,4-octafluoro-4-(pentafluoro-λ6-sulfanyl)butane-1-sulfonic acid?
The IUPAC name of 1,1,2,2,3,3,4,4-octafluoro-4-(pentafluoro-λ6-sulfanyl)butane-1-sulfonic acid (CID 131717604) is 1,1,2,2,3,3,4,4-octafluoro-4-(pentafluoro-λ6-sulfanyl)butane-1-sulfonic acid.
What is the SMILES notation for 1,1,2,2,3,3,4,4-octafluoro-4-(pentafluoro-λ6-sulfanyl)butane-1-sulfonic acid?
The canonical SMILES for 1,1,2,2,3,3,4,4-octafluoro-4-(pentafluoro-λ6-sulfanyl)butane-1-sulfonic acid is O=S(=O)(O)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-octafluoro-4-(pentafluoro-λ6-sulfanyl)butane-1-sulfonic acid?
The InChIKey is KPEXJJSCKDVSIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C4HF13O3S2/c5-1(6,3(9,10)21(18,19)20)2(7,8)4(11,12)22(13,14,15,16)17/h(H,18,19,20).
What are the key properties of 1,1,2,2,3,3,4,4-octafluoro-4-(pentafluoro-λ6-sulfanyl)butane-1-sulfonic acid?
1,1,2,2,3,3,4,4-octafluoro-4-(pentafluoro-λ6-sulfanyl)butane-1-sulfonic acid has a molecular weight of 408.16 g/mol, XLogP of 4.63, 5 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-octafluoro-4-(pentafluoro-λ6-sulfanyl)butane-1-sulfonic acid is sourced from PubChem (CID 131717604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).