1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-[1,1,2,3,3,3-hexafluoro-2-(trifluoromethyl)propoxy]hexane-1-sulfonic acid

C10HF21O4S — CID 139595990

IUPAC1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-[1,1,2,3,3,3-hexafluoro-2-(trifluoromethyl)propoxy]hexane-1-sulfonic acid
SMILESO=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10HF21O4S/c11-1(6(20,21)22,7(23,24)25)8(26,27)35-9(28,29)4(16,17)2(12,13)3(14,15)5(18,19)10(30,31)36(32,33)34/h(H,32,33,34)
InChIKeyLVVKCQPZFSPSGL-UHFFFAOYSA-N
MW616.14 g/mol
LogP6.04
Rot. Bonds9

About 1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-[1,1,2,3,3,3-hexafluoro-2-(trifluoromethyl)propoxy]hexane-1-sulfonic acid

1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-[1,1,2,3,3,3-hexafluoro-2-(trifluoromethyl)propoxy]hexane-1-sulfonic acid (PubChem CID 139595990) has the molecular formula C10HF21O4S and a molecular weight of 616.14 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-[1,1,2,3,3,3-hexafluoro-2-(trifluoromethyl)propoxy]hexane-1-sulfonic acid.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-[1,1,2,3,3,3-hexafluoro-2-(trifluoromethyl)propoxy]hexane-1-sulfonic acid
PubChem CID139595990
Molecular FormulaC10HF21O4S
Molecular Weight616.14 g/mol
Exact Mass615.93
IUPAC Name1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-[1,1,2,3,3,3-hexafluoro-2-(trifluoromethyl)propoxy]hexane-1-sulfonic acid
SMILESO=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10HF21O4S/c11-1(6(20,21)22,7(23,24)25)8(26,27)35-9(28,29)4(16,17)2(12,13)3(14,15)5(18,19)10(30,31)36(32,33)34/h(H,32,33,34)
InChIKeyLVVKCQPZFSPSGL-UHFFFAOYSA-N
XLogP6.04
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.14
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-[1,1,2,3,3,3-hexafluoro-2-(trifluoromethyl)propoxy]hexane-1-sulfonic acid with MolForge

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Related Compounds

2-((1,1,2,2,3,3,4,4,5,5,6,6-Dodecafluorohexyl)oxy)-1,1,2,2-tetrafluoroethane-1-sulfonic acid
CID 139596985
mOPFLSA n=5
CID 139596849
PEFAS(n7)
CID 139597965
PEFAS(n6)
CID 139598000
Potassium 3-oxaperfluorononane sulfonate
CID 102104699
ME-PFSAs(n5)
CID 139594233
ME-PFSAs(n7)
CID 139594534
OPFLSA_ii n=6
CID 139594536
OPFLSA_ii n=5
CID 139594679
9-(Perfluoromethoxy)perfluorononane sulfonic acid
CID 139594776
6-(Perfluoromethoxy)perfluorohexane sulfonic acid
CID 139594862
OPFLSA_ii n=7
CID 139595773

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-[1,1,2,3,3,3-hexafluoro-2-(trifluoromethyl)propoxy]hexane-1-sulfonic acid?
The IUPAC name of 1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-[1,1,2,3,3,3-hexafluoro-2-(trifluoromethyl)propoxy]hexane-1-sulfonic acid (CID 139595990) is 1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-[1,1,2,3,3,3-hexafluoro-2-(trifluoromethyl)propoxy]hexane-1-sulfonic acid.
What is the SMILES notation for 1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-[1,1,2,3,3,3-hexafluoro-2-(trifluoromethyl)propoxy]hexane-1-sulfonic acid?
The canonical SMILES for 1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-[1,1,2,3,3,3-hexafluoro-2-(trifluoromethyl)propoxy]hexane-1-sulfonic acid is O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-[1,1,2,3,3,3-hexafluoro-2-(trifluoromethyl)propoxy]hexane-1-sulfonic acid?
The InChIKey is LVVKCQPZFSPSGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10HF21O4S/c11-1(6(20,21)22,7(23,24)25)8(26,27)35-9(28,29)4(16,17)2(12,13)3(14,15)5(18,19)10(30,31)36(32,33)34/h(H,32,33,34).
What are the key properties of 1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-[1,1,2,3,3,3-hexafluoro-2-(trifluoromethyl)propoxy]hexane-1-sulfonic acid?
1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-[1,1,2,3,3,3-hexafluoro-2-(trifluoromethyl)propoxy]hexane-1-sulfonic acid has a molecular weight of 616.14 g/mol, XLogP of 6.04, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-[1,1,2,3,3,3-hexafluoro-2-(trifluoromethyl)propoxy]hexane-1-sulfonic acid is sourced from PubChem (CID 139595990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).