(4-fluorophenyl) 3-methylimidazol-3-ium-1-sulfonate

C10H10FN2O3S+ — CID 142424322

IUPAC(4-fluorophenyl) 3-methylimidazol-3-ium-1-sulfonate
SMILESC[n+]1ccn(S(=O)(=O)Oc2ccc(F)cc2)c1
InChIInChI=1S/C10H10FN2O3S/c1-12-6-7-13(8-12)17(14,15)16-10-4-2-9(11)3-5-10/h2-8H,1H3/q+1
InChIKeyCJFQMRJHDSPPNG-UHFFFAOYSA-N
MW257.27 g/mol
LogP0.62
Rot. Bonds3

About (4-fluorophenyl) 3-methylimidazol-3-ium-1-sulfonate

(4-fluorophenyl) 3-methylimidazol-3-ium-1-sulfonate (PubChem CID 142424322) has the molecular formula C10H10FN2O3S+ and a molecular weight of 257.27 g/mol. Its IUPAC name is (4-fluorophenyl) 3-methylimidazol-3-ium-1-sulfonate.

Molecular Properties

Compound Name(4-fluorophenyl) 3-methylimidazol-3-ium-1-sulfonate
PubChem CID142424322
Molecular FormulaC10H10FN2O3S+
Molecular Weight257.27 g/mol
Exact Mass257.04
IUPAC Name(4-fluorophenyl) 3-methylimidazol-3-ium-1-sulfonate
SMILESC[n+]1ccn(S(=O)(=O)Oc2ccc(F)cc2)c1
InChIInChI=1S/C10H10FN2O3S/c1-12-6-7-13(8-12)17(14,15)16-10-4-2-9(11)3-5-10/h2-8H,1H3/q+1
InChIKeyCJFQMRJHDSPPNG-UHFFFAOYSA-N
XLogP0.62
TPSA52.18 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.27
LogP ≤ 50.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl) 3-methylimidazol-3-ium-1-sulfonate?
The IUPAC name of (4-fluorophenyl) 3-methylimidazol-3-ium-1-sulfonate (CID 142424322) is (4-fluorophenyl) 3-methylimidazol-3-ium-1-sulfonate.
What is the SMILES notation for (4-fluorophenyl) 3-methylimidazol-3-ium-1-sulfonate?
The canonical SMILES for (4-fluorophenyl) 3-methylimidazol-3-ium-1-sulfonate is C[n+]1ccn(S(=O)(=O)Oc2ccc(F)cc2)c1.
What is the InChIKey of (4-fluorophenyl) 3-methylimidazol-3-ium-1-sulfonate?
The InChIKey is CJFQMRJHDSPPNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10FN2O3S/c1-12-6-7-13(8-12)17(14,15)16-10-4-2-9(11)3-5-10/h2-8H,1H3/q+1.
What are the key properties of (4-fluorophenyl) 3-methylimidazol-3-ium-1-sulfonate?
(4-fluorophenyl) 3-methylimidazol-3-ium-1-sulfonate has a molecular weight of 257.27 g/mol, XLogP of 0.62, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl) 3-methylimidazol-3-ium-1-sulfonate is sourced from PubChem (CID 142424322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).