potassium 12-fluoropentacosane-12-sulfonate

C25H50FKO3S — CID 175528903

IUPACpotassium 12-fluoropentacosane-12-sulfonate
SMILESCCCCCCCCCCCCCC(F)(CCCCCCCCCCC)S(=O)(=O)[O-].[K+]
InChIInChI=1S/C25H51FO3S.K/c1-3-5-7-9-11-13-14-16-18-20-22-24-25(26,30(27,28)29)23-21-19-17-15-12-10-8-6-4-2;/h3-24H2,1-2H3,(H,27,28,29);/q;+1/p-1
InChIKeyHHVSEJHUEAWJFH-UHFFFAOYSA-M
MW488.84 g/mol
LogP5.82
Rot. Bonds23

About potassium 12-fluoropentacosane-12-sulfonate

potassium 12-fluoropentacosane-12-sulfonate (PubChem CID 175528903) has the molecular formula C25H50FKO3S and a molecular weight of 488.84 g/mol. Its IUPAC name is potassium 12-fluoropentacosane-12-sulfonate.

Molecular Properties

Compound Namepotassium 12-fluoropentacosane-12-sulfonate
PubChem CID175528903
Molecular FormulaC25H50FKO3S
Molecular Weight488.84 g/mol
Exact Mass488.31
IUPAC Namepotassium 12-fluoropentacosane-12-sulfonate
SMILESCCCCCCCCCCCCCC(F)(CCCCCCCCCCC)S(=O)(=O)[O-].[K+]
InChIInChI=1S/C25H51FO3S.K/c1-3-5-7-9-11-13-14-16-18-20-22-24-25(26,30(27,28)29)23-21-19-17-15-12-10-8-6-4-2;/h3-24H2,1-2H3,(H,27,28,29);/q;+1/p-1
InChIKeyHHVSEJHUEAWJFH-UHFFFAOYSA-M
XLogP5.82
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds23
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.84
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

sodium 12-fluoropentacosane-12-sulfonate
CID 175529495
10-fluoropentacosane-10-sulfonate;tetraethylazanium
CID 175157092
lithium 1,1-difluorohexane-1-sulfonate
CID 122481859
12-fluorotriacontane-12-sulfonic acid;N-methylmethanamine
CID 175529094
8-fluorononadecane-8-sulfonic acid;N-methylmethanamine
CID 175161688
1,1,2,2,3,3-hexafluoroundecane-1-sulfonate;tetraethylazanium
CID 122481434
disodium;bis(tetradecane);sulfate
CID 173098136
sodium;dodecane;sulfate
CID 23355954
tributyl(dodecyl)phosphanium;trifluoromethanesulfonate
CID 87119491
potassium 1,1,2,2,3,3-hexafluoroheptane-1-sulfonate
CID 122481336
tributyl(octyl)phosphanium;trifluoromethanesulfonate
CID 87573485
tricosane;trifluoromethanesulfonic acid
CID 161255361

Frequently Asked Questions

What is the IUPAC name of potassium 12-fluoropentacosane-12-sulfonate?
The IUPAC name of potassium 12-fluoropentacosane-12-sulfonate (CID 175528903) is potassium 12-fluoropentacosane-12-sulfonate.
What is the SMILES notation for potassium 12-fluoropentacosane-12-sulfonate?
The canonical SMILES for potassium 12-fluoropentacosane-12-sulfonate is CCCCCCCCCCCCCC(F)(CCCCCCCCCCC)S(=O)(=O)[O-].[K+].
What is the InChIKey of potassium 12-fluoropentacosane-12-sulfonate?
The InChIKey is HHVSEJHUEAWJFH-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H51FO3S.K/c1-3-5-7-9-11-13-14-16-18-20-22-24-25(26,30(27,28)29)23-21-19-17-15-12-10-8-6-4-2;/h3-24H2,1-2H3,(H,27,28,29);/q;+1/p-1.
What are the key properties of potassium 12-fluoropentacosane-12-sulfonate?
potassium 12-fluoropentacosane-12-sulfonate has a molecular weight of 488.84 g/mol, XLogP of 5.82, 23 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 12-fluoropentacosane-12-sulfonate is sourced from PubChem (CID 175528903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).