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

C8H14N2O6S2 — CID 141389232

IUPAC1-(1-methylimidazol-2-yl)sulfonyloxybutane-1-sulfonic acid
SMILESCCCC(OS(=O)(=O)c1nccn1C)S(=O)(=O)O
InChIInChI=1S/C8H14N2O6S2/c1-3-4-7(17(11,12)13)16-18(14,15)8-9-5-6-10(8)2/h5-7H,3-4H2,1-2H3,(H,11,12,13)
InChIKeyXCGGHKBGDLIKQO-UHFFFAOYSA-N
MW298.34 g/mol
LogP0.14
Rot. Bonds6

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

1-(1-methylimidazol-2-yl)sulfonyloxybutane-1-sulfonic acid (PubChem CID 141389232) has the molecular formula C8H14N2O6S2 and a molecular weight of 298.34 g/mol. Its IUPAC name is 1-(1-methylimidazol-2-yl)sulfonyloxybutane-1-sulfonic acid.

Molecular Properties

Compound Name1-(1-methylimidazol-2-yl)sulfonyloxybutane-1-sulfonic acid
PubChem CID141389232
Molecular FormulaC8H14N2O6S2
Molecular Weight298.34 g/mol
Exact Mass298.03
IUPAC Name1-(1-methylimidazol-2-yl)sulfonyloxybutane-1-sulfonic acid
SMILESCCCC(OS(=O)(=O)c1nccn1C)S(=O)(=O)O
InChIInChI=1S/C8H14N2O6S2/c1-3-4-7(17(11,12)13)16-18(14,15)8-9-5-6-10(8)2/h5-7H,3-4H2,1-2H3,(H,11,12,13)
InChIKeyXCGGHKBGDLIKQO-UHFFFAOYSA-N
XLogP0.14
TPSA115.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 50.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1-(1-methylimidazol-2-yl)butane-1-sulfonic acid
CID 118491862
1-methylimidazole-2-sulfonic acid;hydrochloride
CID 174969416
N-ethyl-1-methylimidazole-2-sulfonamide
CID 130916931
1-(1-methylimidazol-2-yl)sulfonylethanamine;hydrochloride
CID 22018176
1-(1-methylimidazol-2-yl)-4-propylheptan-3-one
CID 115811810
N-[ethyl-(1-methylimidazol-2-yl)-oxo-λ6-sulfanylidene]sulfamoyl chloride
CID 125425011
ethyl 2-amino-2-(1-methylimidazol-2-yl)acetate;hydrochloride
CID 44891077
1-ethylimidazole-2-sulfonic acid
CID 23092882
2-(1-methylimidazol-2-yl)pentan-1-amine
CID 116834928
1-(1-methylimidazol-2-yl)-2-propylpentan-1-ol
CID 115799892
1-hydroxybutyl 2-(1-methylimidazol-2-yl)acetate
CID 141292100
ethyl 2-amino-3-(1-methylimidazol-2-yl)propanoate
CID 62961673

Frequently Asked Questions

What is the IUPAC name of 1-(1-methylimidazol-2-yl)sulfonyloxybutane-1-sulfonic acid?
The IUPAC name of 1-(1-methylimidazol-2-yl)sulfonyloxybutane-1-sulfonic acid (CID 141389232) is 1-(1-methylimidazol-2-yl)sulfonyloxybutane-1-sulfonic acid.
What is the SMILES notation for 1-(1-methylimidazol-2-yl)sulfonyloxybutane-1-sulfonic acid?
The canonical SMILES for 1-(1-methylimidazol-2-yl)sulfonyloxybutane-1-sulfonic acid is CCCC(OS(=O)(=O)c1nccn1C)S(=O)(=O)O.
What is the InChIKey of 1-(1-methylimidazol-2-yl)sulfonyloxybutane-1-sulfonic acid?
The InChIKey is XCGGHKBGDLIKQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O6S2/c1-3-4-7(17(11,12)13)16-18(14,15)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)sulfonyloxybutane-1-sulfonic acid?
1-(1-methylimidazol-2-yl)sulfonyloxybutane-1-sulfonic acid has a molecular weight of 298.34 g/mol, XLogP of 0.14, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylimidazol-2-yl)sulfonyloxybutane-1-sulfonic acid is sourced from PubChem (CID 141389232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).