(3,5-dimethylphenyl) imidazole-1-sulfonate

C11H12N2O3S — CID 102591651

IUPAC(3,5-dimethylphenyl) imidazole-1-sulfonate
SMILESCc1cc(C)cc(OS(=O)(=O)n2ccnc2)c1
InChIInChI=1S/C11H12N2O3S/c1-9-5-10(2)7-11(6-9)16-17(14,15)13-4-3-12-8-13/h3-8H,1-2H3
InChIKeyJFSWJYWUIYWQLH-UHFFFAOYSA-N
MW252.30 g/mol
LogP1.67
Rot. Bonds3

About (3,5-dimethylphenyl) imidazole-1-sulfonate

(3,5-dimethylphenyl) imidazole-1-sulfonate (PubChem CID 102591651) has the molecular formula C11H12N2O3S and a molecular weight of 252.30 g/mol. Its IUPAC name is (3,5-dimethylphenyl) imidazole-1-sulfonate.

Molecular Properties

Compound Name(3,5-dimethylphenyl) imidazole-1-sulfonate
PubChem CID102591651
Molecular FormulaC11H12N2O3S
Molecular Weight252.30 g/mol
Exact Mass252.06
IUPAC Name(3,5-dimethylphenyl) imidazole-1-sulfonate
SMILESCc1cc(C)cc(OS(=O)(=O)n2ccnc2)c1
InChIInChI=1S/C11H12N2O3S/c1-9-5-10(2)7-11(6-9)16-17(14,15)13-4-3-12-8-13/h3-8H,1-2H3
InChIKeyJFSWJYWUIYWQLH-UHFFFAOYSA-N
XLogP1.67
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.30
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(E)-2-(3-methylimidazol-3-ium-1-yl)ethenyl]phenol bromide
CID 13948306
Phenyl 1H-imidazole-1-sulfonate
CID 90409877
(4-Methylphenyl) imidazole-1-sulfonate
CID 102480913
[3-(Trifluoromethyl)phenyl] imidazole-1-sulfonate
CID 102480911
(4-Fluorophenyl) imidazole-1-sulfonate
CID 131845668
(4-Fluorophenyl) 3-methylimidazol-3-ium-1-sulfonate
CID 142424322
1-(3-Fluoro-4-propan-2-ylphenoxy)imidazole
CID 176770902
(2-Trimethylsilylphenyl) imidazole-1-sulfonate
CID 57521405
Naphthalen-2-yl imidazole-1-sulfonate
CID 42604972
(4-Ethylphenyl) imidazole-1-sulfonate
CID 60203248
[2,6-Di(propan-2-yl)phenyl] imidazole-1-sulfonate
CID 135076279
4-cyclopentylphenyl 1H-imidazole-1-sulfonate
CID 155926220

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethylphenyl) imidazole-1-sulfonate?
The IUPAC name of (3,5-dimethylphenyl) imidazole-1-sulfonate (CID 102591651) is (3,5-dimethylphenyl) imidazole-1-sulfonate.
What is the SMILES notation for (3,5-dimethylphenyl) imidazole-1-sulfonate?
The canonical SMILES for (3,5-dimethylphenyl) imidazole-1-sulfonate is Cc1cc(C)cc(OS(=O)(=O)n2ccnc2)c1.
What is the InChIKey of (3,5-dimethylphenyl) imidazole-1-sulfonate?
The InChIKey is JFSWJYWUIYWQLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O3S/c1-9-5-10(2)7-11(6-9)16-17(14,15)13-4-3-12-8-13/h3-8H,1-2H3.
What are the key properties of (3,5-dimethylphenyl) imidazole-1-sulfonate?
(3,5-dimethylphenyl) imidazole-1-sulfonate has a molecular weight of 252.30 g/mol, XLogP of 1.67, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethylphenyl) imidazole-1-sulfonate is sourced from PubChem (CID 102591651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).