4-(1-ethenylimidazol-2-yl)butane-2-sulfonic acid;sulfuric acid

C9H16N2O7S2 — CID 174577179

IUPAC4-(1-ethenylimidazol-2-yl)butane-2-sulfonic acid;sulfuric acid
SMILESC=Cn1ccnc1CCC(C)S(=O)(=O)O.O=S(=O)(O)O
InChIInChI=1S/C9H14N2O3S.H2O4S/c1-3-11-7-6-10-9(11)5-4-8(2)15(12,13)14;1-5(2,3)4/h3,6-8H,1,4-5H2,2H3,(H,12,13,14);(H2,1,2,3,4)
InChIKeyPWCUSUZJDCWHBJ-UHFFFAOYSA-N
MW328.37 g/mol
LogP0.54
Rot. Bonds5

About 4-(1-ethenylimidazol-2-yl)butane-2-sulfonic acid;sulfuric acid

4-(1-ethenylimidazol-2-yl)butane-2-sulfonic acid;sulfuric acid (PubChem CID 174577179) has the molecular formula C9H16N2O7S2 and a molecular weight of 328.37 g/mol. Its IUPAC name is 4-(1-ethenylimidazol-2-yl)butane-2-sulfonic acid;sulfuric acid.

Molecular Properties

Compound Name4-(1-ethenylimidazol-2-yl)butane-2-sulfonic acid;sulfuric acid
PubChem CID174577179
Molecular FormulaC9H16N2O7S2
Molecular Weight328.37 g/mol
Exact Mass328.04
IUPAC Name4-(1-ethenylimidazol-2-yl)butane-2-sulfonic acid;sulfuric acid
SMILESC=Cn1ccnc1CCC(C)S(=O)(=O)O.O=S(=O)(O)O
InChIInChI=1S/C9H14N2O3S.H2O4S/c1-3-11-7-6-10-9(11)5-4-8(2)15(12,13)14;1-5(2,3)4/h3,6-8H,1,4-5H2,2H3,(H,12,13,14);(H2,1,2,3,4)
InChIKeyPWCUSUZJDCWHBJ-UHFFFAOYSA-N
XLogP0.54
TPSA146.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 50.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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2-[(1-methylimidazol-2-yl)methylsulfamoyl]propanoic acid
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2-(3-methyl-4-oxopentyl)imidazole-1-carboxylic acid
CID 67834987
2-(2-prop-2-enylimidazol-1-yl)propanoic acid
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CID 155491142

Frequently Asked Questions

What is the IUPAC name of 4-(1-ethenylimidazol-2-yl)butane-2-sulfonic acid;sulfuric acid?
The IUPAC name of 4-(1-ethenylimidazol-2-yl)butane-2-sulfonic acid;sulfuric acid (CID 174577179) is 4-(1-ethenylimidazol-2-yl)butane-2-sulfonic acid;sulfuric acid.
What is the SMILES notation for 4-(1-ethenylimidazol-2-yl)butane-2-sulfonic acid;sulfuric acid?
The canonical SMILES for 4-(1-ethenylimidazol-2-yl)butane-2-sulfonic acid;sulfuric acid is C=Cn1ccnc1CCC(C)S(=O)(=O)O.O=S(=O)(O)O.
What is the InChIKey of 4-(1-ethenylimidazol-2-yl)butane-2-sulfonic acid;sulfuric acid?
The InChIKey is PWCUSUZJDCWHBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O3S.H2O4S/c1-3-11-7-6-10-9(11)5-4-8(2)15(12,13)14;1-5(2,3)4/h3,6-8H,1,4-5H2,2H3,(H,12,13,14);(H2,1,2,3,4).
What are the key properties of 4-(1-ethenylimidazol-2-yl)butane-2-sulfonic acid;sulfuric acid?
4-(1-ethenylimidazol-2-yl)butane-2-sulfonic acid;sulfuric acid has a molecular weight of 328.37 g/mol, XLogP of 0.54, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-ethenylimidazol-2-yl)butane-2-sulfonic acid;sulfuric acid is sourced from PubChem (CID 174577179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).