potassium 2,3,4,5,12-pentafluorododecane-1-sulfonate

C12H20F5KO3S — CID 134206749

IUPACpotassium 2,3,4,5,12-pentafluorododecane-1-sulfonate
SMILESO=S(=O)([O-])CC(F)C(F)C(F)C(F)CCCCCCCF.[K+]
InChIInChI=1S/C12H21F5O3S.K/c13-7-5-3-1-2-4-6-9(14)11(16)12(17)10(15)8-21(18,19)20;/h9-12H,1-8H2,(H,18,19,20);/q;+1/p-1
InChIKeyQSXGERIIXSFBMN-UHFFFAOYSA-M
MW378.44 g/mol
LogP0.20
Rot. Bonds12

About potassium 2,3,4,5,12-pentafluorododecane-1-sulfonate

potassium 2,3,4,5,12-pentafluorododecane-1-sulfonate (PubChem CID 134206749) has the molecular formula C12H20F5KO3S and a molecular weight of 378.44 g/mol. Its IUPAC name is potassium 2,3,4,5,12-pentafluorododecane-1-sulfonate.

Molecular Properties

Compound Namepotassium 2,3,4,5,12-pentafluorododecane-1-sulfonate
PubChem CID134206749
Molecular FormulaC12H20F5KO3S
Molecular Weight378.44 g/mol
Exact Mass378.07
IUPAC Namepotassium 2,3,4,5,12-pentafluorododecane-1-sulfonate
SMILESO=S(=O)([O-])CC(F)C(F)C(F)C(F)CCCCCCCF.[K+]
InChIInChI=1S/C12H21F5O3S.K/c13-7-5-3-1-2-4-6-9(14)11(16)12(17)10(15)8-21(18,19)20;/h9-12H,1-8H2,(H,18,19,20);/q;+1/p-1
InChIKeyQSXGERIIXSFBMN-UHFFFAOYSA-M
XLogP0.20
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.44
LogP ≤ 50.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

potassium 2,3,4,10-tetrafluorodecane-1-sulfonate
CID 134207060
sodium 2,3,4,5,9-pentafluorononane-1-sulfonate
CID 134206972
tetraethylazanium;2,3,4,10-tetrafluorodecane-1-sulfonate
CID 134206650
lithium 2,3,10-trifluorodecane-1-sulfonate
CID 134207596
potassium 2,3,4,6-tetrafluorohexane-1-sulfonate
CID 134207453
2,3,4,5,6,7,8,9,12-nonafluorododecane-1-sulfonate;tetraethylazanium
CID 134206846
tetraethylazanium;2,3,12-trifluorododecane-1-sulfonate
CID 134207029
2,3,4,5,10-pentafluorodecane-1-sulfonic acid
CID 134206413
sodium 2,3,6-trifluorohexane-1-sulfonate
CID 134207601
potassium 2,3,4,5-tetrafluoropentane-1-sulfonate
CID 134207342
sodium;hydride;2,3,4,9-tetrafluorononane-1-sulfonic acid
CID 175360951
2,9-difluorononane-1-sulfonate;tetraethylazanium
CID 134207269

Frequently Asked Questions

What is the IUPAC name of potassium 2,3,4,5,12-pentafluorododecane-1-sulfonate?
The IUPAC name of potassium 2,3,4,5,12-pentafluorododecane-1-sulfonate (CID 134206749) is potassium 2,3,4,5,12-pentafluorododecane-1-sulfonate.
What is the SMILES notation for potassium 2,3,4,5,12-pentafluorododecane-1-sulfonate?
The canonical SMILES for potassium 2,3,4,5,12-pentafluorododecane-1-sulfonate is O=S(=O)([O-])CC(F)C(F)C(F)C(F)CCCCCCCF.[K+].
What is the InChIKey of potassium 2,3,4,5,12-pentafluorododecane-1-sulfonate?
The InChIKey is QSXGERIIXSFBMN-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H21F5O3S.K/c13-7-5-3-1-2-4-6-9(14)11(16)12(17)10(15)8-21(18,19)20;/h9-12H,1-8H2,(H,18,19,20);/q;+1/p-1.
What are the key properties of potassium 2,3,4,5,12-pentafluorododecane-1-sulfonate?
potassium 2,3,4,5,12-pentafluorododecane-1-sulfonate has a molecular weight of 378.44 g/mol, XLogP of 0.20, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 2,3,4,5,12-pentafluorododecane-1-sulfonate is sourced from PubChem (CID 134206749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).