3-hydroxy-2-methylbenzenesulfonic acid;2-methyl-1H-imidazole

C11H14N2O4S — CID 87489769

IUPAC3-hydroxy-2-methylbenzenesulfonic acid;2-methyl-1H-imidazole
SMILESCc1c(O)cccc1S(=O)(=O)O.Cc1ncc[nH]1
InChIInChI=1S/C7H8O4S.C4H6N2/c1-5-6(8)3-2-4-7(5)12(9,10)11;1-4-5-2-3-6-4/h2-4,8H,1H3,(H,9,10,11);2-3H,1H3,(H,5,6)
InChIKeyZUQHAOFIIXYPJD-UHFFFAOYSA-N
MW270.31 g/mol
LogP1.67
Rot. Bonds1

About 3-hydroxy-2-methylbenzenesulfonic acid;2-methyl-1H-imidazole

3-hydroxy-2-methylbenzenesulfonic acid;2-methyl-1H-imidazole (PubChem CID 87489769) has the molecular formula C11H14N2O4S and a molecular weight of 270.31 g/mol. Its IUPAC name is 3-hydroxy-2-methylbenzenesulfonic acid;2-methyl-1H-imidazole.

Molecular Properties

Compound Name3-hydroxy-2-methylbenzenesulfonic acid;2-methyl-1H-imidazole
PubChem CID87489769
Molecular FormulaC11H14N2O4S
Molecular Weight270.31 g/mol
Exact Mass270.07
IUPAC Name3-hydroxy-2-methylbenzenesulfonic acid;2-methyl-1H-imidazole
SMILESCc1c(O)cccc1S(=O)(=O)O.Cc1ncc[nH]1
InChIInChI=1S/C7H8O4S.C4H6N2/c1-5-6(8)3-2-4-7(5)12(9,10)11;1-4-5-2-3-6-4/h2-4,8H,1H3,(H,9,10,11);2-3H,1H3,(H,5,6)
InChIKeyZUQHAOFIIXYPJD-UHFFFAOYSA-N
XLogP1.67
TPSA103.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.31
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;2-methyl-1H-imidazole
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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-methylbenzenesulfonic acid;2-methyl-1H-imidazole?
The IUPAC name of 3-hydroxy-2-methylbenzenesulfonic acid;2-methyl-1H-imidazole (CID 87489769) is 3-hydroxy-2-methylbenzenesulfonic acid;2-methyl-1H-imidazole.
What is the SMILES notation for 3-hydroxy-2-methylbenzenesulfonic acid;2-methyl-1H-imidazole?
The canonical SMILES for 3-hydroxy-2-methylbenzenesulfonic acid;2-methyl-1H-imidazole is Cc1c(O)cccc1S(=O)(=O)O.Cc1ncc[nH]1.
What is the InChIKey of 3-hydroxy-2-methylbenzenesulfonic acid;2-methyl-1H-imidazole?
The InChIKey is ZUQHAOFIIXYPJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O4S.C4H6N2/c1-5-6(8)3-2-4-7(5)12(9,10)11;1-4-5-2-3-6-4/h2-4,8H,1H3,(H,9,10,11);2-3H,1H3,(H,5,6).
What are the key properties of 3-hydroxy-2-methylbenzenesulfonic acid;2-methyl-1H-imidazole?
3-hydroxy-2-methylbenzenesulfonic acid;2-methyl-1H-imidazole has a molecular weight of 270.31 g/mol, XLogP of 1.67, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-methylbenzenesulfonic acid;2-methyl-1H-imidazole is sourced from PubChem (CID 87489769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).