2-(hydroxymethyl)imidazole-1-sulfonic acid

C4H6N2O4S — CID 123230297

IUPAC2-(hydroxymethyl)imidazole-1-sulfonic acid
SMILESO=S(=O)(O)n1ccnc1CO
InChIInChI=1S/C4H6N2O4S/c7-3-4-5-1-2-6(4)11(8,9)10/h1-2,7H,3H2,(H,8,9,10)
InChIKeyHNMLNCDZRHVORK-UHFFFAOYSA-N
MW178.17 g/mol
LogP-0.97
Rot. Bonds2

About 2-(hydroxymethyl)imidazole-1-sulfonic acid

2-(hydroxymethyl)imidazole-1-sulfonic acid (PubChem CID 123230297) has the molecular formula C4H6N2O4S and a molecular weight of 178.17 g/mol. Its IUPAC name is 2-(hydroxymethyl)imidazole-1-sulfonic acid.

Molecular Properties

Compound Name2-(hydroxymethyl)imidazole-1-sulfonic acid
PubChem CID123230297
Molecular FormulaC4H6N2O4S
Molecular Weight178.17 g/mol
Exact Mass178.00
IUPAC Name2-(hydroxymethyl)imidazole-1-sulfonic acid
SMILESO=S(=O)(O)n1ccnc1CO
InChIInChI=1S/C4H6N2O4S/c7-3-4-5-1-2-6(4)11(8,9)10/h1-2,7H,3H2,(H,8,9,10)
InChIKeyHNMLNCDZRHVORK-UHFFFAOYSA-N
XLogP-0.97
TPSA92.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.17
LogP ≤ 5-0.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-propan-2-ylimidazole-1-sulfonic acid
CID 174993071
2-(1-methylimidazol-2-yl)ethanol;sulfuric acid
CID 90239240
[1-(4-aminophenyl)imidazol-2-yl]methanol
CID 59577798
[1-(1,1,2,2,2-pentafluoroethyl)imidazol-2-yl]methanol
CID 20509969
N,N-dimethyl-2-propylimidazole-1-sulfonamide
CID 10856929
3-(1-methylimidazol-2-yl)propan-1-ol;trifluoromethanesulfonic acid
CID 174876440
(1-butan-2-ylimidazol-2-yl)methanol
CID 45088406
[1-[2-(2-methylimidazol-1-yl)ethyl]imidazol-2-yl]methanol
CID 62223688
2-(1-imidazol-1-ylsulfonylimidazol-2-yl)acetic acid
CID 150162066
2-(ethylsulfonylmethyl)-1-methylimidazole
CID 117187200
4-(1-ethenylimidazol-2-yl)butane-2-sulfonic acid;sulfuric acid
CID 174577179
(1-tritylimidazol-2-yl)methanol
CID 11131622

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)imidazole-1-sulfonic acid?
The IUPAC name of 2-(hydroxymethyl)imidazole-1-sulfonic acid (CID 123230297) is 2-(hydroxymethyl)imidazole-1-sulfonic acid.
What is the SMILES notation for 2-(hydroxymethyl)imidazole-1-sulfonic acid?
The canonical SMILES for 2-(hydroxymethyl)imidazole-1-sulfonic acid is O=S(=O)(O)n1ccnc1CO.
What is the InChIKey of 2-(hydroxymethyl)imidazole-1-sulfonic acid?
The InChIKey is HNMLNCDZRHVORK-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6N2O4S/c7-3-4-5-1-2-6(4)11(8,9)10/h1-2,7H,3H2,(H,8,9,10).
What are the key properties of 2-(hydroxymethyl)imidazole-1-sulfonic acid?
2-(hydroxymethyl)imidazole-1-sulfonic acid has a molecular weight of 178.17 g/mol, XLogP of -0.97, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)imidazole-1-sulfonic acid is sourced from PubChem (CID 123230297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).