[4-(trifluoromethyl)phenyl] 2-methylimidazole-1-sulfonate

C11H9F3N2O3S — CID 66574205

IUPAC[4-(trifluoromethyl)phenyl] 2-methylimidazole-1-sulfonate
SMILESCc1nccn1S(=O)(=O)Oc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C11H9F3N2O3S/c1-8-15-6-7-16(8)20(17,18)19-10-4-2-9(3-5-10)11(12,13)14/h2-7H,1H3
InChIKeyGRJBETCBAQHPSV-UHFFFAOYSA-N
MW306.27 g/mol
LogP2.38
Rot. Bonds3

About [4-(trifluoromethyl)phenyl] 2-methylimidazole-1-sulfonate

[4-(trifluoromethyl)phenyl] 2-methylimidazole-1-sulfonate (PubChem CID 66574205) has the molecular formula C11H9F3N2O3S and a molecular weight of 306.27 g/mol. Its IUPAC name is [4-(trifluoromethyl)phenyl] 2-methylimidazole-1-sulfonate.

Molecular Properties

Compound Name[4-(trifluoromethyl)phenyl] 2-methylimidazole-1-sulfonate
PubChem CID66574205
Molecular FormulaC11H9F3N2O3S
Molecular Weight306.27 g/mol
Exact Mass306.03
IUPAC Name[4-(trifluoromethyl)phenyl] 2-methylimidazole-1-sulfonate
SMILESCc1nccn1S(=O)(=O)Oc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C11H9F3N2O3S/c1-8-15-6-7-16(8)20(17,18)19-10-4-2-9(3-5-10)11(12,13)14/h2-7H,1H3
InChIKeyGRJBETCBAQHPSV-UHFFFAOYSA-N
XLogP2.38
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.27
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(trifluoromethyl)phenyl] 2-methylimidazole-1-sulfonate?
The IUPAC name of [4-(trifluoromethyl)phenyl] 2-methylimidazole-1-sulfonate (CID 66574205) is [4-(trifluoromethyl)phenyl] 2-methylimidazole-1-sulfonate.
What is the SMILES notation for [4-(trifluoromethyl)phenyl] 2-methylimidazole-1-sulfonate?
The canonical SMILES for [4-(trifluoromethyl)phenyl] 2-methylimidazole-1-sulfonate is Cc1nccn1S(=O)(=O)Oc1ccc(C(F)(F)F)cc1.
What is the InChIKey of [4-(trifluoromethyl)phenyl] 2-methylimidazole-1-sulfonate?
The InChIKey is GRJBETCBAQHPSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N2O3S/c1-8-15-6-7-16(8)20(17,18)19-10-4-2-9(3-5-10)11(12,13)14/h2-7H,1H3.
What are the key properties of [4-(trifluoromethyl)phenyl] 2-methylimidazole-1-sulfonate?
[4-(trifluoromethyl)phenyl] 2-methylimidazole-1-sulfonate has a molecular weight of 306.27 g/mol, XLogP of 2.38, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(trifluoromethyl)phenyl] 2-methylimidazole-1-sulfonate is sourced from PubChem (CID 66574205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).