2-propan-2-ylimidazole-1-sulfonic acid

C6H10N2O3S — CID 174993071

IUPAC2-propan-2-ylimidazole-1-sulfonic acid
SMILESCC(C)c1nccn1S(=O)(=O)O
InChIInChI=1S/C6H10N2O3S/c1-5(2)6-7-3-4-8(6)12(9,10)11/h3-5H,1-2H3,(H,9,10,11)
InChIKeyDURYIFSSKSVYDH-UHFFFAOYSA-N
MW190.22 g/mol
LogP0.66
Rot. Bonds2

About 2-propan-2-ylimidazole-1-sulfonic acid

2-propan-2-ylimidazole-1-sulfonic acid (PubChem CID 174993071) has the molecular formula C6H10N2O3S and a molecular weight of 190.22 g/mol. Its IUPAC name is 2-propan-2-ylimidazole-1-sulfonic acid.

Molecular Properties

Compound Name2-propan-2-ylimidazole-1-sulfonic acid
PubChem CID174993071
Molecular FormulaC6H10N2O3S
Molecular Weight190.22 g/mol
Exact Mass190.04
IUPAC Name2-propan-2-ylimidazole-1-sulfonic acid
SMILESCC(C)c1nccn1S(=O)(=O)O
InChIInChI=1S/C6H10N2O3S/c1-5(2)6-7-3-4-8(6)12(9,10)11/h3-5H,1-2H3,(H,9,10,11)
InChIKeyDURYIFSSKSVYDH-UHFFFAOYSA-N
XLogP0.66
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.22
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-propan-2-yl-1-(2,4,6-trimethylphenyl)sulfonylimidazole
CID 7574687
2-(hydroxymethyl)imidazole-1-sulfonic acid
CID 123230297
1-(2,5-dichloro-4-methoxyphenyl)sulfonyl-2-propan-2-ylimidazole
CID 7574686
2-propan-2-ylimidazole-1-sulfinic acid
CID 174993062
1-(4-bromo-2-methoxyphenyl)sulfonyl-2-propan-2-ylimidazole
CID 50876292
1-(3-ethylsulfonylpropyl)-2-propan-2-ylimidazole
CID 65097353
methyl 2-propan-2-ylimidazole-1-carboxylate
CID 59953857
2-propan-2-yl-1-(6-propoxynaphthalen-2-yl)sulfonylimidazole
CID 50876294
ethyl 2-propan-2-ylimidazole-1-carboxylate
CID 15557002
1-(5-chloro-4-methyl-2-propoxyphenyl)sulfonyl-2-propan-2-ylimidazole
CID 50876291
2-(2-propan-2-ylimidazol-1-yl)pyridine-4-carboxylic acid
CID 28560964
2-(2-propan-2-ylimidazol-1-yl)acetohydrazide
CID 63579371

Frequently Asked Questions

What is the IUPAC name of 2-propan-2-ylimidazole-1-sulfonic acid?
The IUPAC name of 2-propan-2-ylimidazole-1-sulfonic acid (CID 174993071) is 2-propan-2-ylimidazole-1-sulfonic acid.
What is the SMILES notation for 2-propan-2-ylimidazole-1-sulfonic acid?
The canonical SMILES for 2-propan-2-ylimidazole-1-sulfonic acid is CC(C)c1nccn1S(=O)(=O)O.
What is the InChIKey of 2-propan-2-ylimidazole-1-sulfonic acid?
The InChIKey is DURYIFSSKSVYDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N2O3S/c1-5(2)6-7-3-4-8(6)12(9,10)11/h3-5H,1-2H3,(H,9,10,11).
What are the key properties of 2-propan-2-ylimidazole-1-sulfonic acid?
2-propan-2-ylimidazole-1-sulfonic acid has a molecular weight of 190.22 g/mol, XLogP of 0.66, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-ylimidazole-1-sulfonic acid is sourced from PubChem (CID 174993071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).