2-fluoro-1,3-dimethylimidazolidin-1-ium;hexane-1-sulfonate

C11H25FN2O3S — CID 87665881

IUPAC2-fluoro-1,3-dimethylimidazolidin-1-ium;hexane-1-sulfonate
SMILESCCCCCCS(=O)(=O)[O-].CN1CC[NH+](C)C1F
InChIInChI=1S/C6H14O3S.C5H11FN2/c1-2-3-4-5-6-10(7,8)9;1-7-3-4-8(2)5(7)6/h2-6H2,1H3,(H,7,8,9);5H,3-4H2,1-2H3
InChIKeyBAQGSFYVCAGSNU-UHFFFAOYSA-N
MW284.40 g/mol
LogP-0.19
Rot. Bonds5

About 2-fluoro-1,3-dimethylimidazolidin-1-ium;hexane-1-sulfonate

2-fluoro-1,3-dimethylimidazolidin-1-ium;hexane-1-sulfonate (PubChem CID 87665881) has the molecular formula C11H25FN2O3S and a molecular weight of 284.40 g/mol. Its IUPAC name is 2-fluoro-1,3-dimethylimidazolidin-1-ium;hexane-1-sulfonate.

Molecular Properties

Compound Name2-fluoro-1,3-dimethylimidazolidin-1-ium;hexane-1-sulfonate
PubChem CID87665881
Molecular FormulaC11H25FN2O3S
Molecular Weight284.40 g/mol
Exact Mass284.16
IUPAC Name2-fluoro-1,3-dimethylimidazolidin-1-ium;hexane-1-sulfonate
SMILESCCCCCCS(=O)(=O)[O-].CN1CC[NH+](C)C1F
InChIInChI=1S/C6H14O3S.C5H11FN2/c1-2-3-4-5-6-10(7,8)9;1-7-3-4-8(2)5(7)6/h2-6H2,1H3,(H,7,8,9);5H,3-4H2,1-2H3
InChIKeyBAQGSFYVCAGSNU-UHFFFAOYSA-N
XLogP-0.19
TPSA64.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 5-0.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 21277428
CID 21277428
lithium hexane-1-sulfonate
CID 87141758
cesium hexane-1-sulfonate
CID 141317548
silver pentadecane-1-sulfonate
CID 102573896
silver decane-1-sulfonate
CID 18615614
tris(dodecane-1-sulfonate);ytterbium(3+)
CID 100979741
aluminum tris(octadecane-1-sulfonate)
CID 158491370
potassium tridecane-1-sulfonate
CID 23711351
sodium dodecane-1-sulfonate
CID 23665726
tris(heptane-1-sulfonate);lanthanum(3+)
CID 163364171
zinc bis(tetradecane-1-sulfonate)
CID 139716467
tris(dodecane-1-sulfonate);scandium(3+)
CID 11650744

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-1,3-dimethylimidazolidin-1-ium;hexane-1-sulfonate?
The IUPAC name of 2-fluoro-1,3-dimethylimidazolidin-1-ium;hexane-1-sulfonate (CID 87665881) is 2-fluoro-1,3-dimethylimidazolidin-1-ium;hexane-1-sulfonate.
What is the SMILES notation for 2-fluoro-1,3-dimethylimidazolidin-1-ium;hexane-1-sulfonate?
The canonical SMILES for 2-fluoro-1,3-dimethylimidazolidin-1-ium;hexane-1-sulfonate is CCCCCCS(=O)(=O)[O-].CN1CC[NH+](C)C1F.
What is the InChIKey of 2-fluoro-1,3-dimethylimidazolidin-1-ium;hexane-1-sulfonate?
The InChIKey is BAQGSFYVCAGSNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O3S.C5H11FN2/c1-2-3-4-5-6-10(7,8)9;1-7-3-4-8(2)5(7)6/h2-6H2,1H3,(H,7,8,9);5H,3-4H2,1-2H3.
What are the key properties of 2-fluoro-1,3-dimethylimidazolidin-1-ium;hexane-1-sulfonate?
2-fluoro-1,3-dimethylimidazolidin-1-ium;hexane-1-sulfonate has a molecular weight of 284.40 g/mol, XLogP of -0.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-1,3-dimethylimidazolidin-1-ium;hexane-1-sulfonate is sourced from PubChem (CID 87665881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).