6-imidazol-1-ylhexane-1-sulfonic acid

C9H16N2O3S — CID 12870535

IUPAC6-imidazol-1-ylhexane-1-sulfonic acid
SMILESO=S(=O)(O)CCCCCCn1ccnc1
InChIInChI=1S/C9H16N2O3S/c12-15(13,14)8-4-2-1-3-6-11-7-5-10-9-11/h5,7,9H,1-4,6,8H2,(H,12,13,14)
InChIKeyJQTFWNRLJJKYKT-UHFFFAOYSA-N
MW232.30 g/mol
LogP1.33
Rot. Bonds7

About 6-imidazol-1-ylhexane-1-sulfonic acid

6-imidazol-1-ylhexane-1-sulfonic acid (PubChem CID 12870535) has the molecular formula C9H16N2O3S and a molecular weight of 232.30 g/mol. Its IUPAC name is 6-imidazol-1-ylhexane-1-sulfonic acid.

Molecular Properties

Compound Name6-imidazol-1-ylhexane-1-sulfonic acid
PubChem CID12870535
Molecular FormulaC9H16N2O3S
Molecular Weight232.30 g/mol
Exact Mass232.09
IUPAC Name6-imidazol-1-ylhexane-1-sulfonic acid
SMILESO=S(=O)(O)CCCCCCn1ccnc1
InChIInChI=1S/C9H16N2O3S/c12-15(13,14)8-4-2-1-3-6-11-7-5-10-9-11/h5,7,9H,1-4,6,8H2,(H,12,13,14)
InChIKeyJQTFWNRLJJKYKT-UHFFFAOYSA-N
XLogP1.33
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.30
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

1-Hexyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide
CID 10411334
1-Methyl-3-n-octylimidazolium Trifluoromethanesulfonate
CID 16212746
1-Decyl-3-methylimidazolium triflate
CID 22239085
1-Hexyl-3-methylimidazolium Trifluoromethanesulfonate
CID 2734247
1-Butyl-3-methylimidazolium hydrogen sulfate
CID 11424880
1-Dodecyl-3-methylimidazolium trifluoromethanesulfonate
CID 23160059
1-Butyl-3-methylimidazolium methanesulfonate
CID 11492381
1-methyl-3-octyl-1H-imidazol-3-ium 1,1,2,2-tetrafluoroethane-1-sulfonate
CID 87096018
1-(4-Sulfobutyl)-3-methylimidazolium hydrogen sulfate
CID 11290044
4-(3-Butyl-1-imidazolio)-1-butanesulfonic acid triflate
CID 11475374
11-(1H-Imidazol-1-yl)undecane-1-thiol
CID 71310952
1-(4-Sulfobutyl)-3-methylimidazolium bis(trifluoromethanesulfonyl)imide
CID 87059943

Frequently Asked Questions

What is the IUPAC name of 6-imidazol-1-ylhexane-1-sulfonic acid?
The IUPAC name of 6-imidazol-1-ylhexane-1-sulfonic acid (CID 12870535) is 6-imidazol-1-ylhexane-1-sulfonic acid.
What is the SMILES notation for 6-imidazol-1-ylhexane-1-sulfonic acid?
The canonical SMILES for 6-imidazol-1-ylhexane-1-sulfonic acid is O=S(=O)(O)CCCCCCn1ccnc1.
What is the InChIKey of 6-imidazol-1-ylhexane-1-sulfonic acid?
The InChIKey is JQTFWNRLJJKYKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O3S/c12-15(13,14)8-4-2-1-3-6-11-7-5-10-9-11/h5,7,9H,1-4,6,8H2,(H,12,13,14).
What are the key properties of 6-imidazol-1-ylhexane-1-sulfonic acid?
6-imidazol-1-ylhexane-1-sulfonic acid has a molecular weight of 232.30 g/mol, XLogP of 1.33, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-imidazol-1-ylhexane-1-sulfonic acid is sourced from PubChem (CID 12870535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).