potassium 3-[11-[4-(pentafluoro-λ6-sulfanyl)phenyl]undec-10-ynoxy]propan-1-olate

C20H28F5KO2S — CID 162744236

IUPACpotassium 3-[11-[4-(pentafluoro-λ6-sulfanyl)phenyl]undec-10-ynoxy]propan-1-olate
SMILES[K+].[O-]CCCOCCCCCCCCCC#Cc1ccc(S(F)(F)(F)(F)F)cc1
InChIInChI=1S/C20H28F5O2S.K/c21-28(22,23,24,25)20-14-12-19(13-15-20)11-8-6-4-2-1-3-5-7-9-17-27-18-10-16-26;/h12-15H,1-7,9-10,16-18H2;/q-1;+1
InChIKeyJFHCZZKAMKGFEI-UHFFFAOYSA-N
MW466.60 g/mol
LogP3.59
Rot. Bonds13

About potassium 3-[11-[4-(pentafluoro-λ6-sulfanyl)phenyl]undec-10-ynoxy]propan-1-olate

potassium 3-[11-[4-(pentafluoro-λ6-sulfanyl)phenyl]undec-10-ynoxy]propan-1-olate (PubChem CID 162744236) has the molecular formula C20H28F5KO2S and a molecular weight of 466.60 g/mol. Its IUPAC name is potassium 3-[11-[4-(pentafluoro-λ6-sulfanyl)phenyl]undec-10-ynoxy]propan-1-olate.

Molecular Properties

Compound Namepotassium 3-[11-[4-(pentafluoro-λ6-sulfanyl)phenyl]undec-10-ynoxy]propan-1-olate
PubChem CID162744236
Molecular FormulaC20H28F5KO2S
Molecular Weight466.60 g/mol
Exact Mass466.14
IUPAC Namepotassium 3-[11-[4-(pentafluoro-λ6-sulfanyl)phenyl]undec-10-ynoxy]propan-1-olate
SMILES[K+].[O-]CCCOCCCCCCCCCC#Cc1ccc(S(F)(F)(F)(F)F)cc1
InChIInChI=1S/C20H28F5O2S.K/c21-28(22,23,24,25)20-14-12-19(13-15-20)11-8-6-4-2-1-3-5-7-9-17-27-18-10-16-26;/h12-15H,1-7,9-10,16-18H2;/q-1;+1
InChIKeyJFHCZZKAMKGFEI-UHFFFAOYSA-N
XLogP3.59
TPSA32.29 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.60
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[4-[2-(4-Ethoxycyclohexyl)ethynyl]phenyl]-pentafluoro-lambda6-sulfane
CID 88523409
Pentafluoro-[4-[2-(4-hexoxycyclohexyl)ethynyl]phenyl]-lambda6-sulfane
CID 88523410
Pentafluoro-[4-[2-(4-heptoxycyclohexyl)ethynyl]phenyl]-lambda6-sulfane
CID 88523422
Pentafluoro-[4-[2-(4-propoxycyclohexyl)ethynyl]phenyl]-lambda6-sulfane
CID 88523436
Pentafluoro-[4-[2-(4-octoxycyclohexyl)ethynyl]phenyl]-lambda6-sulfane
CID 88523482
[4-[2-(4-Butoxycyclohexyl)ethynyl]phenyl]-pentafluoro-lambda6-sulfane
CID 88523490
[4-(2-Ethoxyethyl)phenyl] thiohypofluorite
CID 167107046
Pentafluoro-[4-[12-(2-propan-2-yloxyethoxy)dodecyl]phenyl]-lambda6-sulfane
CID 170688783
Pentafluoro-[4-[11-(3-propan-2-yloxypropoxy)undecyl]phenyl]-lambda6-sulfane
CID 170688803
Pentafluoro-[2-[4-[9-(3-propan-2-yloxypropoxy)nonyl]phenyl]ethynyl]-lambda6-sulfane
CID 170688919
Pentafluoro-[4-[11-(3-propan-2-yloxypropoxy)undec-1-ynyl]phenyl]-lambda6-sulfane
CID 170689143
Pentafluoro-[4-[12-(2-propan-2-yloxyethoxy)dodec-1-ynyl]phenyl]-lambda6-sulfane
CID 170689214

Frequently Asked Questions

What is the IUPAC name of potassium 3-[11-[4-(pentafluoro-λ6-sulfanyl)phenyl]undec-10-ynoxy]propan-1-olate?
The IUPAC name of potassium 3-[11-[4-(pentafluoro-λ6-sulfanyl)phenyl]undec-10-ynoxy]propan-1-olate (CID 162744236) is potassium 3-[11-[4-(pentafluoro-λ6-sulfanyl)phenyl]undec-10-ynoxy]propan-1-olate.
What is the SMILES notation for potassium 3-[11-[4-(pentafluoro-λ6-sulfanyl)phenyl]undec-10-ynoxy]propan-1-olate?
The canonical SMILES for potassium 3-[11-[4-(pentafluoro-λ6-sulfanyl)phenyl]undec-10-ynoxy]propan-1-olate is [K+].[O-]CCCOCCCCCCCCCC#Cc1ccc(S(F)(F)(F)(F)F)cc1.
What is the InChIKey of potassium 3-[11-[4-(pentafluoro-λ6-sulfanyl)phenyl]undec-10-ynoxy]propan-1-olate?
The InChIKey is JFHCZZKAMKGFEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28F5O2S.K/c21-28(22,23,24,25)20-14-12-19(13-15-20)11-8-6-4-2-1-3-5-7-9-17-27-18-10-16-26;/h12-15H,1-7,9-10,16-18H2;/q-1;+1.
What are the key properties of potassium 3-[11-[4-(pentafluoro-λ6-sulfanyl)phenyl]undec-10-ynoxy]propan-1-olate?
potassium 3-[11-[4-(pentafluoro-λ6-sulfanyl)phenyl]undec-10-ynoxy]propan-1-olate has a molecular weight of 466.60 g/mol, XLogP of 3.59, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 3-[11-[4-(pentafluoro-λ6-sulfanyl)phenyl]undec-10-ynoxy]propan-1-olate is sourced from PubChem (CID 162744236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).