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

C8H14N2O3S — CID 118491862

IUPAC1-(1-methylimidazol-2-yl)butane-1-sulfonic acid
SMILESCCCC(c1nccn1C)S(=O)(=O)O
InChIInChI=1S/C8H14N2O3S/c1-3-4-7(14(11,12)13)8-9-5-6-10(8)2/h5-7H,3-4H2,1-2H3,(H,11,12,13)
InChIKeyAOKJITQXBAPAJO-UHFFFAOYSA-N
MW218.28 g/mol
LogP1.15
Rot. Bonds4

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

1-(1-methylimidazol-2-yl)butane-1-sulfonic acid (PubChem CID 118491862) has the molecular formula C8H14N2O3S and a molecular weight of 218.28 g/mol. Its IUPAC name is 1-(1-methylimidazol-2-yl)butane-1-sulfonic acid.

Molecular Properties

Compound Name1-(1-methylimidazol-2-yl)butane-1-sulfonic acid
PubChem CID118491862
Molecular FormulaC8H14N2O3S
Molecular Weight218.28 g/mol
Exact Mass218.07
IUPAC Name1-(1-methylimidazol-2-yl)butane-1-sulfonic acid
SMILESCCCC(c1nccn1C)S(=O)(=O)O
InChIInChI=1S/C8H14N2O3S/c1-3-4-7(14(11,12)13)8-9-5-6-10(8)2/h5-7H,3-4H2,1-2H3,(H,11,12,13)
InChIKeyAOKJITQXBAPAJO-UHFFFAOYSA-N
XLogP1.15
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.28
LogP ≤ 51.15
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

1-(1-methylimidazol-2-yl)-2-propylpentan-1-ol
CID 115799892
2-(1-bromobutyl)-1-methylimidazole
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1-(1-methylimidazol-2-yl)sulfonyloxybutane-1-sulfonic acid
CID 141389232
2-(1-methylimidazol-2-yl)pentan-1-amine
CID 116834928
N-(2-ethylsulfonylethyl)-1-(1-methylimidazol-2-yl)ethanamine
CID 103913887
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CID 174522847
1-methyl-2-pentan-3-ylimidazole
CID 89261277
N-[1-(1-methylimidazol-2-yl)ethyl]octan-4-amine
CID 103914355
2-decan-5-yl-1-methylimidazole
CID 135217087
N-ethyl-1-(1-methylimidazol-2-yl)ethanesulfonamide
CID 71635426
(1S)-N-ethyl-1-(1-methylimidazol-2-yl)ethanesulfonamide
CID 97177613
ethyl 2-amino-2-(1-methylimidazol-2-yl)acetate;hydrochloride
CID 44891077

Frequently Asked Questions

What is the IUPAC name of 1-(1-methylimidazol-2-yl)butane-1-sulfonic acid?
The IUPAC name of 1-(1-methylimidazol-2-yl)butane-1-sulfonic acid (CID 118491862) is 1-(1-methylimidazol-2-yl)butane-1-sulfonic acid.
What is the SMILES notation for 1-(1-methylimidazol-2-yl)butane-1-sulfonic acid?
The canonical SMILES for 1-(1-methylimidazol-2-yl)butane-1-sulfonic acid is CCCC(c1nccn1C)S(=O)(=O)O.
What is the InChIKey of 1-(1-methylimidazol-2-yl)butane-1-sulfonic acid?
The InChIKey is AOKJITQXBAPAJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O3S/c1-3-4-7(14(11,12)13)8-9-5-6-10(8)2/h5-7H,3-4H2,1-2H3,(H,11,12,13).
What are the key properties of 1-(1-methylimidazol-2-yl)butane-1-sulfonic acid?
1-(1-methylimidazol-2-yl)butane-1-sulfonic acid has a molecular weight of 218.28 g/mol, XLogP of 1.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylimidazol-2-yl)butane-1-sulfonic acid is sourced from PubChem (CID 118491862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).