4-(3-methylimidazol-3-ium-1-yl)butane-1-sulfonate

C8H14N2O3S — CID 58194021

IUPAC4-(3-methylimidazol-3-ium-1-yl)butane-1-sulfonate
SMILESC[n+]1ccn(CCCCS(=O)(=O)[O-])c1
InChIInChI=1S/C8H14N2O3S/c1-9-5-6-10(8-9)4-2-3-7-14(11,12)13/h5-6,8H,2-4,7H2,1H3
InChIKeyMWTPWZNBIZUXBT-UHFFFAOYSA-N
MW218.28 g/mol
LogP-0.36
Rot. Bonds5

About 4-(3-methylimidazol-3-ium-1-yl)butane-1-sulfonate

4-(3-methylimidazol-3-ium-1-yl)butane-1-sulfonate (PubChem CID 58194021) has the molecular formula C8H14N2O3S and a molecular weight of 218.28 g/mol. Its IUPAC name is 4-(3-methylimidazol-3-ium-1-yl)butane-1-sulfonate.

Molecular Properties

Compound Name4-(3-methylimidazol-3-ium-1-yl)butane-1-sulfonate
PubChem CID58194021
Molecular FormulaC8H14N2O3S
Molecular Weight218.28 g/mol
Exact Mass218.07
IUPAC Name4-(3-methylimidazol-3-ium-1-yl)butane-1-sulfonate
SMILESC[n+]1ccn(CCCCS(=O)(=O)[O-])c1
InChIInChI=1S/C8H14N2O3S/c1-9-5-6-10(8-9)4-2-3-7-14(11,12)13/h5-6,8H,2-4,7H2,1H3
InChIKeyMWTPWZNBIZUXBT-UHFFFAOYSA-N
XLogP-0.36
TPSA66.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.28
LogP ≤ 5-0.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3-methylimidazol-3-ium-1-yl)butane-1-sulfonate?
The IUPAC name of 4-(3-methylimidazol-3-ium-1-yl)butane-1-sulfonate (CID 58194021) is 4-(3-methylimidazol-3-ium-1-yl)butane-1-sulfonate.
What is the SMILES notation for 4-(3-methylimidazol-3-ium-1-yl)butane-1-sulfonate?
The canonical SMILES for 4-(3-methylimidazol-3-ium-1-yl)butane-1-sulfonate is C[n+]1ccn(CCCCS(=O)(=O)[O-])c1.
What is the InChIKey of 4-(3-methylimidazol-3-ium-1-yl)butane-1-sulfonate?
The InChIKey is MWTPWZNBIZUXBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O3S/c1-9-5-6-10(8-9)4-2-3-7-14(11,12)13/h5-6,8H,2-4,7H2,1H3.
What are the key properties of 4-(3-methylimidazol-3-ium-1-yl)butane-1-sulfonate?
4-(3-methylimidazol-3-ium-1-yl)butane-1-sulfonate has a molecular weight of 218.28 g/mol, XLogP of -0.36, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylimidazol-3-ium-1-yl)butane-1-sulfonate is sourced from PubChem (CID 58194021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).