4-(2-methylimidazol-1-yl)butane-1-sulfonic acid

C8H14N2O3S — CID 71342023

IUPAC4-(2-methylimidazol-1-yl)butane-1-sulfonic acid
SMILESCc1nccn1CCCCS(=O)(=O)O
InChIInChI=1S/C8H14N2O3S/c1-8-9-4-6-10(8)5-2-3-7-14(11,12)13/h4,6H,2-3,5,7H2,1H3,(H,11,12,13)
InChIKeyVUADLCHNSSNMRG-UHFFFAOYSA-N
MW218.28 g/mol
LogP0.86
Rot. Bonds5

About 4-(2-methylimidazol-1-yl)butane-1-sulfonic acid

4-(2-methylimidazol-1-yl)butane-1-sulfonic acid (PubChem CID 71342023) has the molecular formula C8H14N2O3S and a molecular weight of 218.28 g/mol. Its IUPAC name is 4-(2-methylimidazol-1-yl)butane-1-sulfonic acid.

Molecular Properties

Compound Name4-(2-methylimidazol-1-yl)butane-1-sulfonic acid
PubChem CID71342023
Molecular FormulaC8H14N2O3S
Molecular Weight218.28 g/mol
Exact Mass218.07
IUPAC Name4-(2-methylimidazol-1-yl)butane-1-sulfonic acid
SMILESCc1nccn1CCCCS(=O)(=O)O
InChIInChI=1S/C8H14N2O3S/c1-8-9-4-6-10(8)5-2-3-7-14(11,12)13/h4,6H,2-3,5,7H2,1H3,(H,11,12,13)
InChIKeyVUADLCHNSSNMRG-UHFFFAOYSA-N
XLogP0.86
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.28
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-1-(3-methylsulfonylpropyl)imidazole
CID 63239256
7-(2-methylimidazol-1-yl)heptanoic acid
CID 12870527
1-ethyl-2-methylimidazole;sulfuric acid
CID 174953824
3-[2-(2-methylimidazol-1-yl)ethylsulfonyl]propanoic acid
CID 61493428
2-[2-(2-methylimidazol-1-yl)ethylsulfonyl]propanoic acid
CID 61493387
bis(1-decyl-2-methylimidazole);dihydrochloride
CID 173324377
4-(2-methylimidazol-1-yl)butan-2-one
CID 43121484
1-(16-fluorohexadecyl)-2-methylimidazole
CID 164834559
2-methyl-1-octylimidazole;hydrate
CID 174602652
ethyl 4-(2-methylimidazol-1-yl)butanoate
CID 3066545
1-butyl-2-methylimidazole;methyl hydrogen carbonate
CID 175255728
1-(5,5-dimethylhexyl)-2-methylimidazole
CID 168848889

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylimidazol-1-yl)butane-1-sulfonic acid?
The IUPAC name of 4-(2-methylimidazol-1-yl)butane-1-sulfonic acid (CID 71342023) is 4-(2-methylimidazol-1-yl)butane-1-sulfonic acid.
What is the SMILES notation for 4-(2-methylimidazol-1-yl)butane-1-sulfonic acid?
The canonical SMILES for 4-(2-methylimidazol-1-yl)butane-1-sulfonic acid is Cc1nccn1CCCCS(=O)(=O)O.
What is the InChIKey of 4-(2-methylimidazol-1-yl)butane-1-sulfonic acid?
The InChIKey is VUADLCHNSSNMRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O3S/c1-8-9-4-6-10(8)5-2-3-7-14(11,12)13/h4,6H,2-3,5,7H2,1H3,(H,11,12,13).
What are the key properties of 4-(2-methylimidazol-1-yl)butane-1-sulfonic acid?
4-(2-methylimidazol-1-yl)butane-1-sulfonic acid has a molecular weight of 218.28 g/mol, XLogP of 0.86, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylimidazol-1-yl)butane-1-sulfonic acid is sourced from PubChem (CID 71342023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).