potassium 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl sulfate

C10H4F17KO4S — CID 71750813

IUPACpotassium 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl sulfate
SMILESO=S(=O)([O-])OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.[K+]
InChIInChI=1S/C10H5F17O4S.K/c11-3(12,1-2-31-32(28,29)30)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)9(23,24)10(25,26)27;/h1-2H2,(H,28,29,30);/q;+1/p-1
InChIKeyCVPBVWATOIWJSM-UHFFFAOYSA-M
MW582.27 g/mol
LogP1.87
Rot. Bonds10

About potassium 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl sulfate

potassium 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl sulfate (PubChem CID 71750813) has the molecular formula C10H4F17KO4S and a molecular weight of 582.27 g/mol. Its IUPAC name is potassium 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl sulfate.

Molecular Properties

Compound Namepotassium 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl sulfate
PubChem CID71750813
Molecular FormulaC10H4F17KO4S
Molecular Weight582.27 g/mol
Exact Mass581.92
IUPAC Namepotassium 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl sulfate
SMILESO=S(=O)([O-])OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.[K+]
InChIInChI=1S/C10H5F17O4S.K/c11-3(12,1-2-31-32(28,29)30)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)9(23,24)10(25,26)27;/h1-2H2,(H,28,29,30);/q;+1/p-1
InChIKeyCVPBVWATOIWJSM-UHFFFAOYSA-M
XLogP1.87
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.27
LogP ≤ 51.87
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 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl sulfate?
The IUPAC name of potassium 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl sulfate (CID 71750813) is potassium 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl sulfate.
What is the SMILES notation for potassium 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl sulfate?
The canonical SMILES for potassium 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl sulfate is O=S(=O)([O-])OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.[K+].
What is the InChIKey of potassium 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl sulfate?
The InChIKey is CVPBVWATOIWJSM-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H5F17O4S.K/c11-3(12,1-2-31-32(28,29)30)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)9(23,24)10(25,26)27;/h1-2H2,(H,28,29,30);/q;+1/p-1.
What are the key properties of potassium 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl sulfate?
potassium 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl sulfate has a molecular weight of 582.27 g/mol, XLogP of 1.87, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl sulfate is sourced from PubChem (CID 71750813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).