potassium 2,3,4,5-tetrafluoro-6-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)benzenesulfonate

C10F13KO3S — CID 141230624

IUPACpotassium 2,3,4,5-tetrafluoro-6-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)benzenesulfonate
SMILESO=S(=O)([O-])c1c(F)c(F)c(F)c(F)c1C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.[K+]
InChIInChI=1S/C10HF13O3S.K/c11-2-1(6(27(24,25)26)5(14)4(13)3(2)12)7(15,16)8(17,18)9(19,20)10(21,22)23;/h(H,24,25,26);/q;+1/p-1
InChIKeySQKFLJSLQKREDL-UHFFFAOYSA-M
MW486.25 g/mol
LogP1.08
Rot. Bonds4

About potassium 2,3,4,5-tetrafluoro-6-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)benzenesulfonate

potassium 2,3,4,5-tetrafluoro-6-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)benzenesulfonate (PubChem CID 141230624) has the molecular formula C10F13KO3S and a molecular weight of 486.25 g/mol. Its IUPAC name is potassium 2,3,4,5-tetrafluoro-6-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)benzenesulfonate.

Molecular Properties

Compound Namepotassium 2,3,4,5-tetrafluoro-6-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)benzenesulfonate
PubChem CID141230624
Molecular FormulaC10F13KO3S
Molecular Weight486.25 g/mol
Exact Mass485.90
IUPAC Namepotassium 2,3,4,5-tetrafluoro-6-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)benzenesulfonate
SMILESO=S(=O)([O-])c1c(F)c(F)c(F)c(F)c1C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.[K+]
InChIInChI=1S/C10HF13O3S.K/c11-2-1(6(27(24,25)26)5(14)4(13)3(2)12)7(15,16)8(17,18)9(19,20)10(21,22)23;/h(H,24,25,26);/q;+1/p-1
InChIKeySQKFLJSLQKREDL-UHFFFAOYSA-M
XLogP1.08
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.25
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2,3,4,5-tetrafluoro-6-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)benzenesulfonic acid
CID 139920698
potassium 2,3,5,6-tetrafluoro-4-(trifluoromethyl)benzenesulfonate
CID 101363595
hafnium(4+);tetrakis(2,3,4,5,6-pentafluorobenzenesulfonate)
CID 140537152
azanium 2,3,4,5,6-pentafluorobenzenesulfonate
CID 139512990
iodophosphanium;2,3,4,5,6-pentafluorobenzenesulfonate
CID 157371741
1,2,3,4-tetrafluoro-5-iodo-6-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)benzene
CID 162617566
1,2,3,4-tetrafluoro-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-6-[2,3,4,5-tetrafluoro-6-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl]sulfanylbenzene
CID 139824296
2,3,4,5,6-pentafluoro-N-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)benzenesulfonamide
CID 88939934
potassium 2,2,3,3,4,4,5,5,5-nonafluoropentane-1-sulfonate
CID 141492237
1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;tris[2,3,5,6-tetrafluoro-4-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]phenyl]sulfanium
CID 155286373
1,2,3,4-tetrafluoro-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-6-(1,2,2-trifluoroethenyl)benzene
CID 172717406
2,3,4-trifluoro-5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecyl)-6-(trifluoromethyl)phenol
CID 139749065

Frequently Asked Questions

What is the IUPAC name of potassium 2,3,4,5-tetrafluoro-6-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)benzenesulfonate?
The IUPAC name of potassium 2,3,4,5-tetrafluoro-6-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)benzenesulfonate (CID 141230624) is potassium 2,3,4,5-tetrafluoro-6-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)benzenesulfonate.
What is the SMILES notation for potassium 2,3,4,5-tetrafluoro-6-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)benzenesulfonate?
The canonical SMILES for potassium 2,3,4,5-tetrafluoro-6-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)benzenesulfonate is O=S(=O)([O-])c1c(F)c(F)c(F)c(F)c1C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.[K+].
What is the InChIKey of potassium 2,3,4,5-tetrafluoro-6-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)benzenesulfonate?
The InChIKey is SQKFLJSLQKREDL-UHFFFAOYSA-M. The full InChI is InChI=1S/C10HF13O3S.K/c11-2-1(6(27(24,25)26)5(14)4(13)3(2)12)7(15,16)8(17,18)9(19,20)10(21,22)23;/h(H,24,25,26);/q;+1/p-1.
What are the key properties of potassium 2,3,4,5-tetrafluoro-6-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)benzenesulfonate?
potassium 2,3,4,5-tetrafluoro-6-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)benzenesulfonate has a molecular weight of 486.25 g/mol, XLogP of 1.08, 4 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-tetrafluoro-6-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)benzenesulfonate is sourced from PubChem (CID 141230624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).