potassium 3-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptoxy)propane-1-sulfonate

C10H8F13KO4S — CID 134692304

IUPACpotassium 3-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptoxy)propane-1-sulfonate
SMILESO=S(=O)([O-])CCCOCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.[K+]
InChIInChI=1S/C10H9F13O4S.K/c11-5(12,4-27-2-1-3-28(24,25)26)6(13,14)7(15,16)8(17,18)9(19,20)10(21,22)23;/h1-4H2,(H,24,25,26);/q;+1/p-1
InChIKeyYTDUMMDZXINECJ-UHFFFAOYSA-M
MW510.31 g/mol
LogP0.68
Rot. Bonds10

About potassium 3-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptoxy)propane-1-sulfonate

potassium 3-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptoxy)propane-1-sulfonate (PubChem CID 134692304) has the molecular formula C10H8F13KO4S and a molecular weight of 510.31 g/mol. Its IUPAC name is potassium 3-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptoxy)propane-1-sulfonate.

Molecular Properties

Compound Namepotassium 3-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptoxy)propane-1-sulfonate
PubChem CID134692304
Molecular FormulaC10H8F13KO4S
Molecular Weight510.31 g/mol
Exact Mass509.96
IUPAC Namepotassium 3-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptoxy)propane-1-sulfonate
SMILESO=S(=O)([O-])CCCOCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.[K+]
InChIInChI=1S/C10H9F13O4S.K/c11-5(12,4-27-2-1-3-28(24,25)26)6(13,14)7(15,16)8(17,18)9(19,20)10(21,22)23;/h1-4H2,(H,24,25,26);/q;+1/p-1
InChIKeyYTDUMMDZXINECJ-UHFFFAOYSA-M
XLogP0.68
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.31
LogP ≤ 50.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of potassium 3-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptoxy)propane-1-sulfonate?
The IUPAC name of potassium 3-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptoxy)propane-1-sulfonate (CID 134692304) is potassium 3-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptoxy)propane-1-sulfonate.
What is the SMILES notation for potassium 3-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptoxy)propane-1-sulfonate?
The canonical SMILES for potassium 3-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptoxy)propane-1-sulfonate is O=S(=O)([O-])CCCOCC(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-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptoxy)propane-1-sulfonate?
The InChIKey is YTDUMMDZXINECJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H9F13O4S.K/c11-5(12,4-27-2-1-3-28(24,25)26)6(13,14)7(15,16)8(17,18)9(19,20)10(21,22)23;/h1-4H2,(H,24,25,26);/q;+1/p-1.
What are the key properties of potassium 3-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptoxy)propane-1-sulfonate?
potassium 3-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptoxy)propane-1-sulfonate has a molecular weight of 510.31 g/mol, XLogP of 0.68, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 3-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptoxy)propane-1-sulfonate is sourced from PubChem (CID 134692304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).