(4-methylphenyl) 4-tert-butylimidazole-1-sulfonate

C14H18N2O3S — CID 162765448

IUPAC(4-methylphenyl) 4-tert-butylimidazole-1-sulfonate
SMILESCc1ccc(OS(=O)(=O)n2cnc(C(C)(C)C)c2)cc1
InChIInChI=1S/C14H18N2O3S/c1-11-5-7-12(8-6-11)19-20(17,18)16-9-13(15-10-16)14(2,3)4/h5-10H,1-4H3
InChIKeyLBRUFPQZLPFALD-UHFFFAOYSA-N
MW294.38 g/mol
LogP2.66
Rot. Bonds3

About (4-methylphenyl) 4-tert-butylimidazole-1-sulfonate

(4-methylphenyl) 4-tert-butylimidazole-1-sulfonate (PubChem CID 162765448) has the molecular formula C14H18N2O3S and a molecular weight of 294.38 g/mol. Its IUPAC name is (4-methylphenyl) 4-tert-butylimidazole-1-sulfonate.

Molecular Properties

Compound Name(4-methylphenyl) 4-tert-butylimidazole-1-sulfonate
PubChem CID162765448
Molecular FormulaC14H18N2O3S
Molecular Weight294.38 g/mol
Exact Mass294.10
IUPAC Name(4-methylphenyl) 4-tert-butylimidazole-1-sulfonate
SMILESCc1ccc(OS(=O)(=O)n2cnc(C(C)(C)C)c2)cc1
InChIInChI=1S/C14H18N2O3S/c1-11-5-7-12(8-6-11)19-20(17,18)16-9-13(15-10-16)14(2,3)4/h5-10H,1-4H3
InChIKeyLBRUFPQZLPFALD-UHFFFAOYSA-N
XLogP2.66
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl) 4-tert-butylimidazole-1-sulfonate?
The IUPAC name of (4-methylphenyl) 4-tert-butylimidazole-1-sulfonate (CID 162765448) is (4-methylphenyl) 4-tert-butylimidazole-1-sulfonate.
What is the SMILES notation for (4-methylphenyl) 4-tert-butylimidazole-1-sulfonate?
The canonical SMILES for (4-methylphenyl) 4-tert-butylimidazole-1-sulfonate is Cc1ccc(OS(=O)(=O)n2cnc(C(C)(C)C)c2)cc1.
What is the InChIKey of (4-methylphenyl) 4-tert-butylimidazole-1-sulfonate?
The InChIKey is LBRUFPQZLPFALD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3S/c1-11-5-7-12(8-6-11)19-20(17,18)16-9-13(15-10-16)14(2,3)4/h5-10H,1-4H3.
What are the key properties of (4-methylphenyl) 4-tert-butylimidazole-1-sulfonate?
(4-methylphenyl) 4-tert-butylimidazole-1-sulfonate has a molecular weight of 294.38 g/mol, XLogP of 2.66, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl) 4-tert-butylimidazole-1-sulfonate is sourced from PubChem (CID 162765448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).