1,1,2,2-tetrafluoro-2-[4-[1,1,2,2-tetrafluoro-2-(trioxidanylsulfanyl)ethyl]sulfanylbutylsulfanyl]ethanesulfonic acid

C8H10F8O6S4 — CID 58616417

IUPAC1,1,2,2-tetrafluoro-2-[4-[1,1,2,2-tetrafluoro-2-(trioxidanylsulfanyl)ethyl]sulfanylbutylsulfanyl]ethanesulfonic acid
SMILESO=S(=O)(O)C(F)(F)C(F)(F)SCCCCSC(F)(F)C(F)(F)SOOO
InChIInChI=1S/C8H10F8O6S4/c9-5(10,6(11,12)25-22-21-17)23-3-1-2-4-24-7(13,14)8(15,16)26(18,19)20/h17H,1-4H2,(H,18,19,20)
InChIKeyPSSZWTOCKHZQSS-UHFFFAOYSA-N
MW482.41 g/mol
LogP4.56
Rot. Bonds13

About 1,1,2,2-tetrafluoro-2-[4-[1,1,2,2-tetrafluoro-2-(trioxidanylsulfanyl)ethyl]sulfanylbutylsulfanyl]ethanesulfonic acid

1,1,2,2-tetrafluoro-2-[4-[1,1,2,2-tetrafluoro-2-(trioxidanylsulfanyl)ethyl]sulfanylbutylsulfanyl]ethanesulfonic acid (PubChem CID 58616417) has the molecular formula C8H10F8O6S4 and a molecular weight of 482.41 g/mol. Its IUPAC name is 1,1,2,2-tetrafluoro-2-[4-[1,1,2,2-tetrafluoro-2-(trioxidanylsulfanyl)ethyl]sulfanylbutylsulfanyl]ethanesulfonic acid.

Molecular Properties

Compound Name1,1,2,2-tetrafluoro-2-[4-[1,1,2,2-tetrafluoro-2-(trioxidanylsulfanyl)ethyl]sulfanylbutylsulfanyl]ethanesulfonic acid
PubChem CID58616417
Molecular FormulaC8H10F8O6S4
Molecular Weight482.41 g/mol
Exact Mass481.92
IUPAC Name1,1,2,2-tetrafluoro-2-[4-[1,1,2,2-tetrafluoro-2-(trioxidanylsulfanyl)ethyl]sulfanylbutylsulfanyl]ethanesulfonic acid
SMILESO=S(=O)(O)C(F)(F)C(F)(F)SCCCCSC(F)(F)C(F)(F)SOOO
InChIInChI=1S/C8H10F8O6S4/c9-5(10,6(11,12)25-22-21-17)23-3-1-2-4-24-7(13,14)8(15,16)26(18,19)20/h17H,1-4H2,(H,18,19,20)
InChIKeyPSSZWTOCKHZQSS-UHFFFAOYSA-N
XLogP4.56
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.41
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,2,2-tetrafluoro-2-[4-[1,1,2,2-tetrafluoro-2-(trioxidanylsulfanyl)ethyl]sulfanylbutylsulfanyl]ethanesulfonic acid?
The IUPAC name of 1,1,2,2-tetrafluoro-2-[4-[1,1,2,2-tetrafluoro-2-(trioxidanylsulfanyl)ethyl]sulfanylbutylsulfanyl]ethanesulfonic acid (CID 58616417) is 1,1,2,2-tetrafluoro-2-[4-[1,1,2,2-tetrafluoro-2-(trioxidanylsulfanyl)ethyl]sulfanylbutylsulfanyl]ethanesulfonic acid.
What is the SMILES notation for 1,1,2,2-tetrafluoro-2-[4-[1,1,2,2-tetrafluoro-2-(trioxidanylsulfanyl)ethyl]sulfanylbutylsulfanyl]ethanesulfonic acid?
The canonical SMILES for 1,1,2,2-tetrafluoro-2-[4-[1,1,2,2-tetrafluoro-2-(trioxidanylsulfanyl)ethyl]sulfanylbutylsulfanyl]ethanesulfonic acid is O=S(=O)(O)C(F)(F)C(F)(F)SCCCCSC(F)(F)C(F)(F)SOOO.
What is the InChIKey of 1,1,2,2-tetrafluoro-2-[4-[1,1,2,2-tetrafluoro-2-(trioxidanylsulfanyl)ethyl]sulfanylbutylsulfanyl]ethanesulfonic acid?
The InChIKey is PSSZWTOCKHZQSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F8O6S4/c9-5(10,6(11,12)25-22-21-17)23-3-1-2-4-24-7(13,14)8(15,16)26(18,19)20/h17H,1-4H2,(H,18,19,20).
What are the key properties of 1,1,2,2-tetrafluoro-2-[4-[1,1,2,2-tetrafluoro-2-(trioxidanylsulfanyl)ethyl]sulfanylbutylsulfanyl]ethanesulfonic acid?
1,1,2,2-tetrafluoro-2-[4-[1,1,2,2-tetrafluoro-2-(trioxidanylsulfanyl)ethyl]sulfanylbutylsulfanyl]ethanesulfonic acid has a molecular weight of 482.41 g/mol, XLogP of 4.56, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2-tetrafluoro-2-[4-[1,1,2,2-tetrafluoro-2-(trioxidanylsulfanyl)ethyl]sulfanylbutylsulfanyl]ethanesulfonic acid is sourced from PubChem (CID 58616417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).