potassium 1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxy)ethanesulfonate

C8F17KO4S — CID 102104699

IUPACpotassium 1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxy)ethanesulfonate
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)F.[K+]
InChIInChI=1S/C8HF17O4S.K/c9-1(10,3(13,14)5(17,18)19)2(11,12)4(15,16)6(20,21)29-7(22,23)8(24,25)30(26,27)28;/h(H,26,27,28);/q;+1/p-1
InChIKeyNFHYVHOYTAOBKF-UHFFFAOYSA-M
MW554.21 g/mol
LogP1.43
Rot. Bonds8

About potassium 1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxy)ethanesulfonate

potassium 1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxy)ethanesulfonate (PubChem CID 102104699) has the molecular formula C8F17KO4S and a molecular weight of 554.21 g/mol. Its IUPAC name is potassium 1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxy)ethanesulfonate.

Molecular Properties

Compound Namepotassium 1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxy)ethanesulfonate
PubChem CID102104699
Molecular FormulaC8F17KO4S
Molecular Weight554.21 g/mol
Exact Mass553.89
IUPAC Namepotassium 1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxy)ethanesulfonate
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)F.[K+]
InChIInChI=1S/C8HF17O4S.K/c9-1(10,3(13,14)5(17,18)19)2(11,12)4(15,16)6(20,21)29-7(22,23)8(24,25)30(26,27)28;/h(H,26,27,28);/q;+1/p-1
InChIKeyNFHYVHOYTAOBKF-UHFFFAOYSA-M
XLogP1.43
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.21
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 potassium 1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxy)ethanesulfonate?
The IUPAC name of potassium 1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxy)ethanesulfonate (CID 102104699) is potassium 1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxy)ethanesulfonate.
What is the SMILES notation for potassium 1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxy)ethanesulfonate?
The canonical SMILES for potassium 1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxy)ethanesulfonate 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)F.[K+].
What is the InChIKey of potassium 1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxy)ethanesulfonate?
The InChIKey is NFHYVHOYTAOBKF-UHFFFAOYSA-M. The full InChI is InChI=1S/C8HF17O4S.K/c9-1(10,3(13,14)5(17,18)19)2(11,12)4(15,16)6(20,21)29-7(22,23)8(24,25)30(26,27)28;/h(H,26,27,28);/q;+1/p-1.
What are the key properties of potassium 1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxy)ethanesulfonate?
potassium 1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxy)ethanesulfonate has a molecular weight of 554.21 g/mol, XLogP of 1.43, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxy)ethanesulfonate is sourced from PubChem (CID 102104699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).