(2,6-dimethylphenyl) 2-methylimidazole-1-sulfonate

C12H14N2O3S — CID 66574142

IUPAC(2,6-dimethylphenyl) 2-methylimidazole-1-sulfonate
SMILESCc1cccc(C)c1OS(=O)(=O)n1ccnc1C
InChIInChI=1S/C12H14N2O3S/c1-9-5-4-6-10(2)12(9)17-18(15,16)14-8-7-13-11(14)3/h4-8H,1-3H3
InChIKeyDGFQVXIAYWZLCW-UHFFFAOYSA-N
MW266.32 g/mol
LogP1.98
Rot. Bonds3

About (2,6-dimethylphenyl) 2-methylimidazole-1-sulfonate

(2,6-dimethylphenyl) 2-methylimidazole-1-sulfonate (PubChem CID 66574142) has the molecular formula C12H14N2O3S and a molecular weight of 266.32 g/mol. Its IUPAC name is (2,6-dimethylphenyl) 2-methylimidazole-1-sulfonate.

Molecular Properties

Compound Name(2,6-dimethylphenyl) 2-methylimidazole-1-sulfonate
PubChem CID66574142
Molecular FormulaC12H14N2O3S
Molecular Weight266.32 g/mol
Exact Mass266.07
IUPAC Name(2,6-dimethylphenyl) 2-methylimidazole-1-sulfonate
SMILESCc1cccc(C)c1OS(=O)(=O)n1ccnc1C
InChIInChI=1S/C12H14N2O3S/c1-9-5-4-6-10(2)12(9)17-18(15,16)14-8-7-13-11(14)3/h4-8H,1-3H3
InChIKeyDGFQVXIAYWZLCW-UHFFFAOYSA-N
XLogP1.98
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2,6-dimethylphenyl) 2-methylimidazole-1-sulfonate?
The IUPAC name of (2,6-dimethylphenyl) 2-methylimidazole-1-sulfonate (CID 66574142) is (2,6-dimethylphenyl) 2-methylimidazole-1-sulfonate.
What is the SMILES notation for (2,6-dimethylphenyl) 2-methylimidazole-1-sulfonate?
The canonical SMILES for (2,6-dimethylphenyl) 2-methylimidazole-1-sulfonate is Cc1cccc(C)c1OS(=O)(=O)n1ccnc1C.
What is the InChIKey of (2,6-dimethylphenyl) 2-methylimidazole-1-sulfonate?
The InChIKey is DGFQVXIAYWZLCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3S/c1-9-5-4-6-10(2)12(9)17-18(15,16)14-8-7-13-11(14)3/h4-8H,1-3H3.
What are the key properties of (2,6-dimethylphenyl) 2-methylimidazole-1-sulfonate?
(2,6-dimethylphenyl) 2-methylimidazole-1-sulfonate has a molecular weight of 266.32 g/mol, XLogP of 1.98, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethylphenyl) 2-methylimidazole-1-sulfonate is sourced from PubChem (CID 66574142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).