potassium 5-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl)naphthalene-1-sulfonate

C19H9F16KO3S — CID 139969512

IUPACpotassium 5-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl)naphthalene-1-sulfonate
SMILESO=S(=O)([O-])c1cccc2c(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)cccc12.[K+]
InChIInChI=1S/C19H10F16O3S.K/c20-12(21)14(24,25)16(28,29)18(32,33)19(34,35)17(30,31)15(26,27)13(22,23)7-8-3-1-5-10-9(8)4-2-6-11(10)39(36,37)38;/h1-6,12H,7H2,(H,36,37,38);/q;+1/p-1
InChIKeyQDEURULTCAJJHA-UHFFFAOYSA-M
MW660.41 g/mol
LogP4.00
Rot. Bonds10

About potassium 5-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl)naphthalene-1-sulfonate

potassium 5-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl)naphthalene-1-sulfonate (PubChem CID 139969512) has the molecular formula C19H9F16KO3S and a molecular weight of 660.41 g/mol. Its IUPAC name is potassium 5-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl)naphthalene-1-sulfonate.

Molecular Properties

Compound Namepotassium 5-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl)naphthalene-1-sulfonate
PubChem CID139969512
Molecular FormulaC19H9F16KO3S
Molecular Weight660.41 g/mol
Exact Mass659.97
IUPAC Namepotassium 5-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl)naphthalene-1-sulfonate
SMILESO=S(=O)([O-])c1cccc2c(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)cccc12.[K+]
InChIInChI=1S/C19H10F16O3S.K/c20-12(21)14(24,25)16(28,29)18(32,33)19(34,35)17(30,31)15(26,27)13(22,23)7-8-3-1-5-10-9(8)4-2-6-11(10)39(36,37)38;/h1-6,12H,7H2,(H,36,37,38);/q;+1/p-1
InChIKeyQDEURULTCAJJHA-UHFFFAOYSA-M
XLogP4.00
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500660.41
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze potassium 5-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl)naphthalene-1-sulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of potassium 5-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl)naphthalene-1-sulfonate?
The IUPAC name of potassium 5-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl)naphthalene-1-sulfonate (CID 139969512) is potassium 5-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl)naphthalene-1-sulfonate.
What is the SMILES notation for potassium 5-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl)naphthalene-1-sulfonate?
The canonical SMILES for potassium 5-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl)naphthalene-1-sulfonate is O=S(=O)([O-])c1cccc2c(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)cccc12.[K+].
What is the InChIKey of potassium 5-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl)naphthalene-1-sulfonate?
The InChIKey is QDEURULTCAJJHA-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H10F16O3S.K/c20-12(21)14(24,25)16(28,29)18(32,33)19(34,35)17(30,31)15(26,27)13(22,23)7-8-3-1-5-10-9(8)4-2-6-11(10)39(36,37)38;/h1-6,12H,7H2,(H,36,37,38);/q;+1/p-1.
What are the key properties of potassium 5-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl)naphthalene-1-sulfonate?
potassium 5-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl)naphthalene-1-sulfonate has a molecular weight of 660.41 g/mol, XLogP of 4.00, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 5-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl)naphthalene-1-sulfonate is sourced from PubChem (CID 139969512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).