4-imidazol-1-ylbutane-1-sulfonic acid;sulfuric acid

C7H14N2O7S2 — CID 175825454

IUPAC4-imidazol-1-ylbutane-1-sulfonic acid;sulfuric acid
SMILESO=S(=O)(O)CCCCn1ccnc1.O=S(=O)(O)O
InChIInChI=1S/C7H12N2O3S.H2O4S/c10-13(11,12)6-2-1-4-9-5-3-8-7-9;1-5(2,3)4/h3,5,7H,1-2,4,6H2,(H,10,11,12);(H2,1,2,3,4)
InChIKeyLIZPXWQKMYJSAO-UHFFFAOYSA-N
MW302.33 g/mol
LogP-0.10
Rot. Bonds5

About 4-imidazol-1-ylbutane-1-sulfonic acid;sulfuric acid

4-imidazol-1-ylbutane-1-sulfonic acid;sulfuric acid (PubChem CID 175825454) has the molecular formula C7H14N2O7S2 and a molecular weight of 302.33 g/mol. Its IUPAC name is 4-imidazol-1-ylbutane-1-sulfonic acid;sulfuric acid.

Molecular Properties

Compound Name4-imidazol-1-ylbutane-1-sulfonic acid;sulfuric acid
PubChem CID175825454
Molecular FormulaC7H14N2O7S2
Molecular Weight302.33 g/mol
Exact Mass302.02
IUPAC Name4-imidazol-1-ylbutane-1-sulfonic acid;sulfuric acid
SMILESO=S(=O)(O)CCCCn1ccnc1.O=S(=O)(O)O
InChIInChI=1S/C7H12N2O3S.H2O4S/c10-13(11,12)6-2-1-4-9-5-3-8-7-9;1-5(2,3)4/h3,5,7H,1-2,4,6H2,(H,10,11,12);(H2,1,2,3,4)
InChIKeyLIZPXWQKMYJSAO-UHFFFAOYSA-N
XLogP-0.10
TPSA146.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 5-0.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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CID 86038795
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N-(6-imidazol-1-ylhexyl)methanesulfonamide
CID 110441232
3-imidazol-1-ylpropylurea
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carbonic acid;1-dodecylimidazole
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5-imidazol-1-yl-2-oxopentanoic acid
CID 174329319
butane-1-sulfonic acid;bis(1-methylimidazole);hydrochloride
CID 175343475
4-imidazol-1-ylbutylhydrazine
CID 86114724
acetic acid;1-decylimidazole
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CID 115589253

Frequently Asked Questions

What is the IUPAC name of 4-imidazol-1-ylbutane-1-sulfonic acid;sulfuric acid?
The IUPAC name of 4-imidazol-1-ylbutane-1-sulfonic acid;sulfuric acid (CID 175825454) is 4-imidazol-1-ylbutane-1-sulfonic acid;sulfuric acid.
What is the SMILES notation for 4-imidazol-1-ylbutane-1-sulfonic acid;sulfuric acid?
The canonical SMILES for 4-imidazol-1-ylbutane-1-sulfonic acid;sulfuric acid is O=S(=O)(O)CCCCn1ccnc1.O=S(=O)(O)O.
What is the InChIKey of 4-imidazol-1-ylbutane-1-sulfonic acid;sulfuric acid?
The InChIKey is LIZPXWQKMYJSAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2O3S.H2O4S/c10-13(11,12)6-2-1-4-9-5-3-8-7-9;1-5(2,3)4/h3,5,7H,1-2,4,6H2,(H,10,11,12);(H2,1,2,3,4).
What are the key properties of 4-imidazol-1-ylbutane-1-sulfonic acid;sulfuric acid?
4-imidazol-1-ylbutane-1-sulfonic acid;sulfuric acid has a molecular weight of 302.33 g/mol, XLogP of -0.10, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-imidazol-1-ylbutane-1-sulfonic acid;sulfuric acid is sourced from PubChem (CID 175825454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).