potassium 1,1,2-trifluoroheptane-1-sulfonate

C7H12F3KO3S — CID 122481633

IUPACpotassium 1,1,2-trifluoroheptane-1-sulfonate
SMILESCCCCCC(F)C(F)(F)S(=O)(=O)[O-].[K+]
InChIInChI=1S/C7H13F3O3S.K/c1-2-3-4-5-6(8)7(9,10)14(11,12)13;/h6H,2-5H2,1H3,(H,11,12,13);/q;+1/p-1
InChIKeyOHDWYYXBGAHGTN-UHFFFAOYSA-M
MW272.33 g/mol
LogP-0.95
Rot. Bonds6

About potassium 1,1,2-trifluoroheptane-1-sulfonate

potassium 1,1,2-trifluoroheptane-1-sulfonate (PubChem CID 122481633) has the molecular formula C7H12F3KO3S and a molecular weight of 272.33 g/mol. Its IUPAC name is potassium 1,1,2-trifluoroheptane-1-sulfonate.

Molecular Properties

Compound Namepotassium 1,1,2-trifluoroheptane-1-sulfonate
PubChem CID122481633
Molecular FormulaC7H12F3KO3S
Molecular Weight272.33 g/mol
Exact Mass272.01
IUPAC Namepotassium 1,1,2-trifluoroheptane-1-sulfonate
SMILESCCCCCC(F)C(F)(F)S(=O)(=O)[O-].[K+]
InChIInChI=1S/C7H13F3O3S.K/c1-2-3-4-5-6(8)7(9,10)14(11,12)13;/h6H,2-5H2,1H3,(H,11,12,13);/q;+1/p-1
InChIKeyOHDWYYXBGAHGTN-UHFFFAOYSA-M
XLogP-0.95
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 5-0.95
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

sodium 1,1,2-trifluorododecane-1-sulfonate
CID 122480987
lithium 1,1,2-trifluorohexane-1-sulfonate
CID 122481658
potassium 1,1,2,9,9,9-hexafluorononane-1-sulfonate
CID 141492670
lithium 1,1,2,12,12,12-hexafluorododecane-1-sulfonate
CID 141492430
lithium 1,1,2,2,3,3,4,4,5,5,6,6,7-tridecafluorododecane-1-sulfonate
CID 122481588
1,1,2-trifluoro-4-methoxybutane-1-sulfonate
CID 58100672
sulfanium 1,1,2-trifluoro-4-hydroxybutane-1-sulfonate
CID 160759853
1,1,2,2,3,3,4-heptafluorododecane-1-sulfonate;tetraethylazanium
CID 122482084
1,1,2,2-tetrafluoroethanesulfonate;tributylphosphanium
CID 162068588
tributyl(octyl)phosphanium;trifluoromethanesulfonate
CID 87573485
tributyl(dodecyl)phosphanium;trifluoromethanesulfonate
CID 87119491
1,2-difluoroheptane-1,1-diol
CID 151949145

Frequently Asked Questions

What is the IUPAC name of potassium 1,1,2-trifluoroheptane-1-sulfonate?
The IUPAC name of potassium 1,1,2-trifluoroheptane-1-sulfonate (CID 122481633) is potassium 1,1,2-trifluoroheptane-1-sulfonate.
What is the SMILES notation for potassium 1,1,2-trifluoroheptane-1-sulfonate?
The canonical SMILES for potassium 1,1,2-trifluoroheptane-1-sulfonate is CCCCCC(F)C(F)(F)S(=O)(=O)[O-].[K+].
What is the InChIKey of potassium 1,1,2-trifluoroheptane-1-sulfonate?
The InChIKey is OHDWYYXBGAHGTN-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H13F3O3S.K/c1-2-3-4-5-6(8)7(9,10)14(11,12)13;/h6H,2-5H2,1H3,(H,11,12,13);/q;+1/p-1.
What are the key properties of potassium 1,1,2-trifluoroheptane-1-sulfonate?
potassium 1,1,2-trifluoroheptane-1-sulfonate has a molecular weight of 272.33 g/mol, XLogP of -0.95, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 1,1,2-trifluoroheptane-1-sulfonate is sourced from PubChem (CID 122481633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).