potassium 1,2,2,3,4,5,6,7,8,8-decafluorooctane-1-sulfonate

C8H7F10KO3S — CID 134207096

IUPACpotassium 1,2,2,3,4,5,6,7,8,8-decafluorooctane-1-sulfonate
SMILESO=S(=O)([O-])C(F)C(F)(F)C(F)C(F)C(F)C(F)C(F)C(F)F.[K+]
InChIInChI=1S/C8H8F10O3S.K/c9-1(2(10)4(12)6(14)15)3(11)5(13)8(17,18)7(16)22(19,20)21;/h1-7H,(H,19,20,21);/q;+1/p-1
InChIKeyQCTQKHTYWLWTFX-UHFFFAOYSA-M
MW412.29 g/mol
LogP-0.58
Rot. Bonds8

About potassium 1,2,2,3,4,5,6,7,8,8-decafluorooctane-1-sulfonate

potassium 1,2,2,3,4,5,6,7,8,8-decafluorooctane-1-sulfonate (PubChem CID 134207096) has the molecular formula C8H7F10KO3S and a molecular weight of 412.29 g/mol. Its IUPAC name is potassium 1,2,2,3,4,5,6,7,8,8-decafluorooctane-1-sulfonate.

Molecular Properties

Compound Namepotassium 1,2,2,3,4,5,6,7,8,8-decafluorooctane-1-sulfonate
PubChem CID134207096
Molecular FormulaC8H7F10KO3S
Molecular Weight412.29 g/mol
Exact Mass411.96
IUPAC Namepotassium 1,2,2,3,4,5,6,7,8,8-decafluorooctane-1-sulfonate
SMILESO=S(=O)([O-])C(F)C(F)(F)C(F)C(F)C(F)C(F)C(F)C(F)F.[K+]
InChIInChI=1S/C8H8F10O3S.K/c9-1(2(10)4(12)6(14)15)3(11)5(13)8(17,18)7(16)22(19,20)21;/h1-7H,(H,19,20,21);/q;+1/p-1
InChIKeyQCTQKHTYWLWTFX-UHFFFAOYSA-M
XLogP-0.58
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.29
LogP ≤ 5-0.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

potassium 1,2,2,3,4,5,6,6-octafluorohexane-1-sulfonate
CID 134206944
lithium 1,2,2,3,4,5,6,6-octafluorohexane-1-sulfonate
CID 134207024
potassium 1,2,2,3,4,4-hexafluorobutane-1-sulfonate
CID 134206422
potassium 1,2,2,3,3,4,4,5,6,7,8,9,10,11,11-pentadecafluoroundecane-1-sulfonate
CID 134206791
lithium 1,2,2,3,3,4,5,6,7,7-decafluoroheptane-1-sulfonate
CID 134207484
potassium 1,2,2,3,3,4,4,5,5,6,6,7,8,9,10,10-hexadecafluorodecane-1-sulfonate
CID 134206568
lithium 1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,10,11,12,12-icosafluorododecane-1-sulfonate
CID 134207622
potassium 1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,11,12,12-henicosafluorododecane-1-sulfonate
CID 134206795
potassium 1,2,3,4,5,6,7,7-octafluoroheptane-1-sulfonate
CID 134206359
lithium 1,2,2,3,3,4,4,5,6,7,7-undecafluoroheptane-1-sulfonate
CID 134207102
1,2,2,3,3,4,4,5,6,7,8,9,10,11,11-pentadecafluoroundecane-1-sulfonate;tetraethylazanium
CID 134207049
lithium 1,2,2,2-tetrafluoroethanesulfonate
CID 174226191

Frequently Asked Questions

What is the IUPAC name of potassium 1,2,2,3,4,5,6,7,8,8-decafluorooctane-1-sulfonate?
The IUPAC name of potassium 1,2,2,3,4,5,6,7,8,8-decafluorooctane-1-sulfonate (CID 134207096) is potassium 1,2,2,3,4,5,6,7,8,8-decafluorooctane-1-sulfonate.
What is the SMILES notation for potassium 1,2,2,3,4,5,6,7,8,8-decafluorooctane-1-sulfonate?
The canonical SMILES for potassium 1,2,2,3,4,5,6,7,8,8-decafluorooctane-1-sulfonate is O=S(=O)([O-])C(F)C(F)(F)C(F)C(F)C(F)C(F)C(F)C(F)F.[K+].
What is the InChIKey of potassium 1,2,2,3,4,5,6,7,8,8-decafluorooctane-1-sulfonate?
The InChIKey is QCTQKHTYWLWTFX-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H8F10O3S.K/c9-1(2(10)4(12)6(14)15)3(11)5(13)8(17,18)7(16)22(19,20)21;/h1-7H,(H,19,20,21);/q;+1/p-1.
What are the key properties of potassium 1,2,2,3,4,5,6,7,8,8-decafluorooctane-1-sulfonate?
potassium 1,2,2,3,4,5,6,7,8,8-decafluorooctane-1-sulfonate has a molecular weight of 412.29 g/mol, XLogP of -0.58, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 1,2,2,3,4,5,6,7,8,8-decafluorooctane-1-sulfonate is sourced from PubChem (CID 134207096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).