methyl 5-(2-chloroethyl)-4-(4-fluorophenyl)-1H-imidazole-2-sulfonate

C12H12ClFN2O3S — CID 174374800

IUPACmethyl 5-(2-chloroethyl)-4-(4-fluorophenyl)-1H-imidazole-2-sulfonate
SMILESCOS(=O)(=O)c1nc(-c2ccc(F)cc2)c(CCCl)[nH]1
InChIInChI=1S/C12H12ClFN2O3S/c1-19-20(17,18)12-15-10(6-7-13)11(16-12)8-2-4-9(14)5-3-8/h2-5H,6-7H2,1H3,(H,15,16)
InChIKeyXARRRYFDFFGRRM-UHFFFAOYSA-N
MW318.76 g/mol
LogP2.33
Rot. Bonds5

About methyl 5-(2-chloroethyl)-4-(4-fluorophenyl)-1H-imidazole-2-sulfonate

methyl 5-(2-chloroethyl)-4-(4-fluorophenyl)-1H-imidazole-2-sulfonate (PubChem CID 174374800) has the molecular formula C12H12ClFN2O3S and a molecular weight of 318.76 g/mol. Its IUPAC name is methyl 5-(2-chloroethyl)-4-(4-fluorophenyl)-1H-imidazole-2-sulfonate.

Molecular Properties

Compound Namemethyl 5-(2-chloroethyl)-4-(4-fluorophenyl)-1H-imidazole-2-sulfonate
PubChem CID174374800
Molecular FormulaC12H12ClFN2O3S
Molecular Weight318.76 g/mol
Exact Mass318.02
IUPAC Namemethyl 5-(2-chloroethyl)-4-(4-fluorophenyl)-1H-imidazole-2-sulfonate
SMILESCOS(=O)(=O)c1nc(-c2ccc(F)cc2)c(CCCl)[nH]1
InChIInChI=1S/C12H12ClFN2O3S/c1-19-20(17,18)12-15-10(6-7-13)11(16-12)8-2-4-9(14)5-3-8/h2-5H,6-7H2,1H3,(H,15,16)
InChIKeyXARRRYFDFFGRRM-UHFFFAOYSA-N
XLogP2.33
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.76
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(2-chloroethyl)-4-(4-fluorophenyl)-1H-imidazole-2-sulfonate?
The IUPAC name of methyl 5-(2-chloroethyl)-4-(4-fluorophenyl)-1H-imidazole-2-sulfonate (CID 174374800) is methyl 5-(2-chloroethyl)-4-(4-fluorophenyl)-1H-imidazole-2-sulfonate.
What is the SMILES notation for methyl 5-(2-chloroethyl)-4-(4-fluorophenyl)-1H-imidazole-2-sulfonate?
The canonical SMILES for methyl 5-(2-chloroethyl)-4-(4-fluorophenyl)-1H-imidazole-2-sulfonate is COS(=O)(=O)c1nc(-c2ccc(F)cc2)c(CCCl)[nH]1.
What is the InChIKey of methyl 5-(2-chloroethyl)-4-(4-fluorophenyl)-1H-imidazole-2-sulfonate?
The InChIKey is XARRRYFDFFGRRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClFN2O3S/c1-19-20(17,18)12-15-10(6-7-13)11(16-12)8-2-4-9(14)5-3-8/h2-5H,6-7H2,1H3,(H,15,16).
What are the key properties of methyl 5-(2-chloroethyl)-4-(4-fluorophenyl)-1H-imidazole-2-sulfonate?
methyl 5-(2-chloroethyl)-4-(4-fluorophenyl)-1H-imidazole-2-sulfonate has a molecular weight of 318.76 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(2-chloroethyl)-4-(4-fluorophenyl)-1H-imidazole-2-sulfonate is sourced from PubChem (CID 174374800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).