sodium 12-fluoropentacosane-12-sulfonate

C25H50FNaO3S — CID 175529495

IUPACsodium 12-fluoropentacosane-12-sulfonate
SMILESCCCCCCCCCCCCCC(F)(CCCCCCCCCCC)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C25H51FO3S.Na/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
InChIKeyIQDDYGNDXKYYAD-UHFFFAOYSA-M
MW472.73 g/mol
LogP5.82
Rot. Bonds23

About sodium 12-fluoropentacosane-12-sulfonate

sodium 12-fluoropentacosane-12-sulfonate (PubChem CID 175529495) has the molecular formula C25H50FNaO3S and a molecular weight of 472.73 g/mol. Its IUPAC name is sodium 12-fluoropentacosane-12-sulfonate.

Molecular Properties

Compound Namesodium 12-fluoropentacosane-12-sulfonate
PubChem CID175529495
Molecular FormulaC25H50FNaO3S
Molecular Weight472.73 g/mol
Exact Mass472.34
IUPAC Namesodium 12-fluoropentacosane-12-sulfonate
SMILESCCCCCCCCCCCCCC(F)(CCCCCCCCCCC)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C25H51FO3S.Na/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
InChIKeyIQDDYGNDXKYYAD-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 ≤ 500472.73
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

potassium 12-fluoropentacosane-12-sulfonate
CID 175528903
10-fluoropentacosane-10-sulfonate;tetraethylazanium
CID 175157092
lithium 1,1-difluorohexane-1-sulfonate
CID 122481859
disodium;bis(tetradecane);sulfate
CID 173098136
sodium;dodecane;sulfate
CID 23355954
12-fluorotriacontane-12-sulfonic acid;N-methylmethanamine
CID 175529094
8-fluorononadecane-8-sulfonic acid;N-methylmethanamine
CID 175161688
sodium 1,1,2,2-tetrafluorohexane-1-sulfonate
CID 122481287
sodium 1,1,2-trifluorododecane-1-sulfonate
CID 122480987
1,1,2,2,3,3-hexafluoroundecane-1-sulfonate;tetraethylazanium
CID 122481434
tributyl(dodecyl)phosphanium;trifluoromethanesulfonate
CID 87119491
tributyl(octyl)phosphanium;trifluoromethanesulfonate
CID 87573485

Frequently Asked Questions

What is the IUPAC name of sodium 12-fluoropentacosane-12-sulfonate?
The IUPAC name of sodium 12-fluoropentacosane-12-sulfonate (CID 175529495) is sodium 12-fluoropentacosane-12-sulfonate.
What is the SMILES notation for sodium 12-fluoropentacosane-12-sulfonate?
The canonical SMILES for sodium 12-fluoropentacosane-12-sulfonate is CCCCCCCCCCCCCC(F)(CCCCCCCCCCC)S(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 12-fluoropentacosane-12-sulfonate?
The InChIKey is IQDDYGNDXKYYAD-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H51FO3S.Na/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 sodium 12-fluoropentacosane-12-sulfonate?
sodium 12-fluoropentacosane-12-sulfonate has a molecular weight of 472.73 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 sodium 12-fluoropentacosane-12-sulfonate is sourced from PubChem (CID 175529495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).