potassium 2,3,5,6-tetrafluoro-4-(trifluoromethyl)benzenesulfonate

C7F7KO3S — CID 101363595

IUPACpotassium 2,3,5,6-tetrafluoro-4-(trifluoromethyl)benzenesulfonate
SMILESO=S(=O)([O-])c1c(F)c(F)c(C(F)(F)F)c(F)c1F.[K+]
InChIInChI=1S/C7HF7O3S.K/c8-2-1(7(12,13)14)3(9)5(11)6(4(2)10)18(15,16)17;/h(H,15,16,17);/q;+1/p-1
InChIKeyBUURXAGPWUPCSH-UHFFFAOYSA-M
MW336.23 g/mol
LogP-0.83
Rot. Bonds1

About potassium 2,3,5,6-tetrafluoro-4-(trifluoromethyl)benzenesulfonate

potassium 2,3,5,6-tetrafluoro-4-(trifluoromethyl)benzenesulfonate (PubChem CID 101363595) has the molecular formula C7F7KO3S and a molecular weight of 336.23 g/mol. Its IUPAC name is potassium 2,3,5,6-tetrafluoro-4-(trifluoromethyl)benzenesulfonate.

Molecular Properties

Compound Namepotassium 2,3,5,6-tetrafluoro-4-(trifluoromethyl)benzenesulfonate
PubChem CID101363595
Molecular FormulaC7F7KO3S
Molecular Weight336.23 g/mol
Exact Mass335.91
IUPAC Namepotassium 2,3,5,6-tetrafluoro-4-(trifluoromethyl)benzenesulfonate
SMILESO=S(=O)([O-])c1c(F)c(F)c(C(F)(F)F)c(F)c1F.[K+]
InChIInChI=1S/C7HF7O3S.K/c8-2-1(7(12,13)14)3(9)5(11)6(4(2)10)18(15,16)17;/h(H,15,16,17);/q;+1/p-1
InChIKeyBUURXAGPWUPCSH-UHFFFAOYSA-M
XLogP-0.83
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.23
LogP ≤ 5-0.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

hafnium(4+);tetrakis(2,3,4,5,6-pentafluorobenzenesulfonate)
CID 140537152
azanium 2,3,4,5,6-pentafluorobenzenesulfonate
CID 139512990
potassium 2,3,4,5-tetrafluoro-6-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)benzenesulfonate
CID 141230624
iodophosphanium;2,3,4,5,6-pentafluorobenzenesulfonate
CID 157371741
2,3,4,5-tetrafluoro-6-(trifluoromethyl)benzenesulfonic acid
CID 87387907
sodium 2,3,5,6-tetrafluoro-4-sulfanylbenzenesulfonate
CID 177244379
2,3,4,5-tetrafluoro-N-methyl-6-(trifluoromethyl)benzenesulfonamide
CID 167079782
2,3,4,5-tetrafluoro-N,N-dimethyl-6-(trifluoromethyl)benzenesulfonamide
CID 167079780
2,3,5,6-tetrafluoro-4-(trifluoromethyl)benzoic acid
CID 2776796
ethane;1,2,3,5-tetrafluoro-4,6-bis(trifluoromethyl)benzene
CID 145102025
sodium 4-acetyloxy-2,3,5,6-tetrafluorobenzenesulfonate
CID 89287891
1,2,3,4,5,6,8-heptafluoro-7-(trifluoromethyl)naphthalene
CID 4313794

Frequently Asked Questions

What is the IUPAC name of potassium 2,3,5,6-tetrafluoro-4-(trifluoromethyl)benzenesulfonate?
The IUPAC name of potassium 2,3,5,6-tetrafluoro-4-(trifluoromethyl)benzenesulfonate (CID 101363595) is potassium 2,3,5,6-tetrafluoro-4-(trifluoromethyl)benzenesulfonate.
What is the SMILES notation for potassium 2,3,5,6-tetrafluoro-4-(trifluoromethyl)benzenesulfonate?
The canonical SMILES for potassium 2,3,5,6-tetrafluoro-4-(trifluoromethyl)benzenesulfonate is O=S(=O)([O-])c1c(F)c(F)c(C(F)(F)F)c(F)c1F.[K+].
What is the InChIKey of potassium 2,3,5,6-tetrafluoro-4-(trifluoromethyl)benzenesulfonate?
The InChIKey is BUURXAGPWUPCSH-UHFFFAOYSA-M. The full InChI is InChI=1S/C7HF7O3S.K/c8-2-1(7(12,13)14)3(9)5(11)6(4(2)10)18(15,16)17;/h(H,15,16,17);/q;+1/p-1.
What are the key properties of potassium 2,3,5,6-tetrafluoro-4-(trifluoromethyl)benzenesulfonate?
potassium 2,3,5,6-tetrafluoro-4-(trifluoromethyl)benzenesulfonate has a molecular weight of 336.23 g/mol, XLogP of -0.83, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 2,3,5,6-tetrafluoro-4-(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 101363595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).