8-(1H-imidazol-2-yl)octane-1-sulfonic acid

C11H20N2O3S — CID 18415205

IUPAC8-(1H-imidazol-2-yl)octane-1-sulfonic acid
SMILESO=S(=O)(O)CCCCCCCCc1ncc[nH]1
InChIInChI=1S/C11H20N2O3S/c14-17(15,16)10-6-4-2-1-3-5-7-11-12-8-9-13-11/h8-9H,1-7,10H2,(H,12,13)(H,14,15,16)
InChIKeyPPYKZFNGCYKEFL-UHFFFAOYSA-N
MW260.36 g/mol
LogP2.18
Rot. Bonds9

About 8-(1H-imidazol-2-yl)octane-1-sulfonic acid

8-(1H-imidazol-2-yl)octane-1-sulfonic acid (PubChem CID 18415205) has the molecular formula C11H20N2O3S and a molecular weight of 260.36 g/mol. Its IUPAC name is 8-(1H-imidazol-2-yl)octane-1-sulfonic acid.

Molecular Properties

Compound Name8-(1H-imidazol-2-yl)octane-1-sulfonic acid
PubChem CID18415205
Molecular FormulaC11H20N2O3S
Molecular Weight260.36 g/mol
Exact Mass260.12
IUPAC Name8-(1H-imidazol-2-yl)octane-1-sulfonic acid
SMILESO=S(=O)(O)CCCCCCCCc1ncc[nH]1
InChIInChI=1S/C11H20N2O3S/c14-17(15,16)10-6-4-2-1-3-5-7-11-12-8-9-13-11/h8-9H,1-7,10H2,(H,12,13)(H,14,15,16)
InChIKeyPPYKZFNGCYKEFL-UHFFFAOYSA-N
XLogP2.18
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.36
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

2-hexyl-1H-imidazole;trifluoromethanesulfonic acid
CID 171931075
3-(1H-imidazol-2-ylmethylamino)propane-1-sulfonic acid
CID 82676006
2-octyl-1H-imidazole
CID 18347297
2-dodecyl-1H-imidazole
CID 22019838
2-octadecyl-1H-imidazole
CID 54221067
2-decyl-1H-imidazole
CID 3089145
2-hexadecyl-1H-imidazole;urea
CID 174763574
2-hexadecyl-1H-imidazole;hydrobromide
CID 175342933
2-tetradec-13-enyl-1H-imidazole;hydroiodide
CID 175512379
2-(1H-imidazol-2-yl)ethanol
CID 15016080
2-butyl-1H-imidazole;hydrochloride
CID 141134528
2-(1H-imidazol-2-yl)ethanol;hydrobromide
CID 175547099

Frequently Asked Questions

What is the IUPAC name of 8-(1H-imidazol-2-yl)octane-1-sulfonic acid?
The IUPAC name of 8-(1H-imidazol-2-yl)octane-1-sulfonic acid (CID 18415205) is 8-(1H-imidazol-2-yl)octane-1-sulfonic acid.
What is the SMILES notation for 8-(1H-imidazol-2-yl)octane-1-sulfonic acid?
The canonical SMILES for 8-(1H-imidazol-2-yl)octane-1-sulfonic acid is O=S(=O)(O)CCCCCCCCc1ncc[nH]1.
What is the InChIKey of 8-(1H-imidazol-2-yl)octane-1-sulfonic acid?
The InChIKey is PPYKZFNGCYKEFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O3S/c14-17(15,16)10-6-4-2-1-3-5-7-11-12-8-9-13-11/h8-9H,1-7,10H2,(H,12,13)(H,14,15,16).
What are the key properties of 8-(1H-imidazol-2-yl)octane-1-sulfonic acid?
8-(1H-imidazol-2-yl)octane-1-sulfonic acid has a molecular weight of 260.36 g/mol, XLogP of 2.18, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1H-imidazol-2-yl)octane-1-sulfonic acid is sourced from PubChem (CID 18415205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).