1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-[1,1,2,2-tetrafluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]hexane-1-sulfonic acid

C10HF21O5S — CID 139598000

IUPAC1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-[1,1,2,2-tetrafluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]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)(F)OC(F)(F)C(F)(F)F
InChIInChI=1S/C10HF21O5S/c11-1(12,2(13,14)4(17,18)10(30,31)37(32,33)34)3(15,16)6(22,23)35-8(26,27)9(28,29)36-7(24,25)5(19,20)21/h(H,32,33,34)
InChIKeyYHGGSPPLYDWUQB-UHFFFAOYSA-N
MW632.14 g/mol
LogP5.97
Rot. Bonds11

About 1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-[1,1,2,2-tetrafluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]hexane-1-sulfonic acid

1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-[1,1,2,2-tetrafluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]hexane-1-sulfonic acid (PubChem CID 139598000) has the molecular formula C10HF21O5S and a molecular weight of 632.14 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-[1,1,2,2-tetrafluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]hexane-1-sulfonic acid.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-[1,1,2,2-tetrafluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]hexane-1-sulfonic acid
PubChem CID139598000
Molecular FormulaC10HF21O5S
Molecular Weight632.14 g/mol
Exact Mass631.92
IUPAC Name1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-[1,1,2,2-tetrafluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]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)(F)OC(F)(F)C(F)(F)F
InChIInChI=1S/C10HF21O5S/c11-1(12,2(13,14)4(17,18)10(30,31)37(32,33)34)3(15,16)6(22,23)35-8(26,27)9(28,29)36-7(24,25)5(19,20)21/h(H,32,33,34)
InChIKeyYHGGSPPLYDWUQB-UHFFFAOYSA-N
XLogP5.97
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.14
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[1,1,2,2-tetrafluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]hexane-1-sulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-[1,1,2,2-tetrafluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]hexane-1-sulfonic acid?
The IUPAC name of 1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-[1,1,2,2-tetrafluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]hexane-1-sulfonic acid (CID 139598000) is 1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-[1,1,2,2-tetrafluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]hexane-1-sulfonic acid.
What is the SMILES notation for 1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-[1,1,2,2-tetrafluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]hexane-1-sulfonic acid?
The canonical SMILES for 1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-[1,1,2,2-tetrafluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]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)(F)OC(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-[1,1,2,2-tetrafluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]hexane-1-sulfonic acid?
The InChIKey is YHGGSPPLYDWUQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10HF21O5S/c11-1(12,2(13,14)4(17,18)10(30,31)37(32,33)34)3(15,16)6(22,23)35-8(26,27)9(28,29)36-7(24,25)5(19,20)21/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-[1,1,2,2-tetrafluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]hexane-1-sulfonic acid?
1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-[1,1,2,2-tetrafluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]hexane-1-sulfonic acid has a molecular weight of 632.14 g/mol, XLogP of 5.97, 11 rotatable bonds, 1 hydrogen bond donors, and 4 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-[1,1,2,2-tetrafluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]hexane-1-sulfonic acid is sourced from PubChem (CID 139598000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).