1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluorooctoxy)ethanesulfonic acid

C10H2F20O4S — CID 139595277

IUPAC1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluorooctoxy)ethanesulfonic acid
SMILESO=S(=O)(O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C10H2F20O4S/c11-1(12)2(13,14)3(15,16)4(17,18)5(19,20)6(21,22)7(23,24)8(25,26)34-9(27,28)10(29,30)35(31,32)33/h1H,(H,31,32,33)
InChIKeyHPNVMLVFTBDYAB-UHFFFAOYSA-N
MW598.15 g/mol
LogP5.75
Rot. Bonds11

About 1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluorooctoxy)ethanesulfonic acid

1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluorooctoxy)ethanesulfonic acid (PubChem CID 139595277) has the molecular formula C10H2F20O4S and a molecular weight of 598.15 g/mol. Its IUPAC name is 1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluorooctoxy)ethanesulfonic acid.

Molecular Properties

Compound Name1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluorooctoxy)ethanesulfonic acid
PubChem CID139595277
Molecular FormulaC10H2F20O4S
Molecular Weight598.15 g/mol
Exact Mass597.94
IUPAC Name1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluorooctoxy)ethanesulfonic acid
SMILESO=S(=O)(O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C10H2F20O4S/c11-1(12)2(13,14)3(15,16)4(17,18)5(19,20)6(21,22)7(23,24)8(25,26)34-9(27,28)10(29,30)35(31,32)33/h1H,(H,31,32,33)
InChIKeyHPNVMLVFTBDYAB-UHFFFAOYSA-N
XLogP5.75
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.15
LogP ≤ 55.75
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'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluorooctoxy)ethanesulfonic acid?
The IUPAC name of 1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluorooctoxy)ethanesulfonic acid (CID 139595277) is 1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluorooctoxy)ethanesulfonic acid.
What is the SMILES notation for 1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluorooctoxy)ethanesulfonic acid?
The canonical SMILES for 1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluorooctoxy)ethanesulfonic acid is O=S(=O)(O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F.
What is the InChIKey of 1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluorooctoxy)ethanesulfonic acid?
The InChIKey is HPNVMLVFTBDYAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H2F20O4S/c11-1(12)2(13,14)3(15,16)4(17,18)5(19,20)6(21,22)7(23,24)8(25,26)34-9(27,28)10(29,30)35(31,32)33/h1H,(H,31,32,33).
What are the key properties of 1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluorooctoxy)ethanesulfonic acid?
1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluorooctoxy)ethanesulfonic acid has a molecular weight of 598.15 g/mol, XLogP of 5.75, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluorooctoxy)ethanesulfonic acid is sourced from PubChem (CID 139595277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).