potassium 1,1,2,2,3,3,4,4,4-nonafluorobutyl sulfate

C4F9KO4S — CID 23686253

IUPACpotassium 1,1,2,2,3,3,4,4,4-nonafluorobutyl sulfate
SMILESO=S(=O)([O-])OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.[K+]
InChIInChI=1S/C4HF9O4S.K/c5-1(6,3(9,10)11)2(7,8)4(12,13)17-18(14,15)16;/h(H,14,15,16);/q;+1/p-1
InChIKeyVXLYZOJFCCYDRX-UHFFFAOYSA-M
MW354.19 g/mol
LogP-1.11
Rot. Bonds4

About potassium 1,1,2,2,3,3,4,4,4-nonafluorobutyl sulfate

potassium 1,1,2,2,3,3,4,4,4-nonafluorobutyl sulfate (PubChem CID 23686253) has the molecular formula C4F9KO4S and a molecular weight of 354.19 g/mol. Its IUPAC name is potassium 1,1,2,2,3,3,4,4,4-nonafluorobutyl sulfate.

Molecular Properties

Compound Namepotassium 1,1,2,2,3,3,4,4,4-nonafluorobutyl sulfate
PubChem CID23686253
Molecular FormulaC4F9KO4S
Molecular Weight354.19 g/mol
Exact Mass353.90
IUPAC Namepotassium 1,1,2,2,3,3,4,4,4-nonafluorobutyl sulfate
SMILESO=S(=O)([O-])OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.[K+]
InChIInChI=1S/C4HF9O4S.K/c5-1(6,3(9,10)11)2(7,8)4(12,13)17-18(14,15)16;/h(H,14,15,16);/q;+1/p-1
InChIKeyVXLYZOJFCCYDRX-UHFFFAOYSA-M
XLogP-1.11
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.19
LogP ≤ 5-1.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of potassium 1,1,2,2,3,3,4,4,4-nonafluorobutyl sulfate?
The IUPAC name of potassium 1,1,2,2,3,3,4,4,4-nonafluorobutyl sulfate (CID 23686253) is potassium 1,1,2,2,3,3,4,4,4-nonafluorobutyl sulfate.
What is the SMILES notation for potassium 1,1,2,2,3,3,4,4,4-nonafluorobutyl sulfate?
The canonical SMILES for potassium 1,1,2,2,3,3,4,4,4-nonafluorobutyl sulfate is O=S(=O)([O-])OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.[K+].
What is the InChIKey of potassium 1,1,2,2,3,3,4,4,4-nonafluorobutyl sulfate?
The InChIKey is VXLYZOJFCCYDRX-UHFFFAOYSA-M. The full InChI is InChI=1S/C4HF9O4S.K/c5-1(6,3(9,10)11)2(7,8)4(12,13)17-18(14,15)16;/h(H,14,15,16);/q;+1/p-1.
What are the key properties of potassium 1,1,2,2,3,3,4,4,4-nonafluorobutyl sulfate?
potassium 1,1,2,2,3,3,4,4,4-nonafluorobutyl sulfate has a molecular weight of 354.19 g/mol, XLogP of -1.11, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 1,1,2,2,3,3,4,4,4-nonafluorobutyl sulfate is sourced from PubChem (CID 23686253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).