2-hydroxybenzenesulfonic acid;5-methyl-1H-imidazole

C10H12N2O4S — CID 87096164

IUPAC2-hydroxybenzenesulfonic acid;5-methyl-1H-imidazole
SMILESCc1cnc[nH]1.O=S(=O)(O)c1ccccc1O
InChIInChI=1S/C6H6O4S.C4H6N2/c7-5-3-1-2-4-6(5)11(8,9)10;1-4-2-5-3-6-4/h1-4,7H,(H,8,9,10);2-3H,1H3,(H,5,6)
InChIKeyIJQKTJXFEJHFCP-UHFFFAOYSA-N
MW256.28 g/mol
LogP1.36
Rot. Bonds1

About 2-hydroxybenzenesulfonic acid;5-methyl-1H-imidazole

2-hydroxybenzenesulfonic acid;5-methyl-1H-imidazole (PubChem CID 87096164) has the molecular formula C10H12N2O4S and a molecular weight of 256.28 g/mol. Its IUPAC name is 2-hydroxybenzenesulfonic acid;5-methyl-1H-imidazole.

Molecular Properties

Compound Name2-hydroxybenzenesulfonic acid;5-methyl-1H-imidazole
PubChem CID87096164
Molecular FormulaC10H12N2O4S
Molecular Weight256.28 g/mol
Exact Mass256.05
IUPAC Name2-hydroxybenzenesulfonic acid;5-methyl-1H-imidazole
SMILESCc1cnc[nH]1.O=S(=O)(O)c1ccccc1O
InChIInChI=1S/C6H6O4S.C4H6N2/c7-5-3-1-2-4-6(5)11(8,9)10;1-4-2-5-3-6-4/h1-4,7H,(H,8,9,10);2-3H,1H3,(H,5,6)
InChIKeyIJQKTJXFEJHFCP-UHFFFAOYSA-N
XLogP1.36
TPSA103.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.28
LogP ≤ 51.36
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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CID 87510356
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2-methylbenzenesulfonic acid
CID 6925
1-bromopropan-2-one;5-methyl-1H-imidazole
CID 157112704
benzene-1,2,3-triol;tris(2-methylbenzenesulfonic acid)
CID 175309354
2-methylbenzenesulfonic acid;hydroiodide
CID 173271723
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CID 54049338
2-methylbenzenesulfonic acid;nickel
CID 174250296
2-methylbenzenesulfonic acid;bis(N-methylmethanamine);hydrochloride
CID 173034750
2-hydroxybenzenesulfonic acid;styrene
CID 175395013
3-hydroxy-2-methylbenzenesulfonic acid;2-methyl-1H-imidazole
CID 87489769
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CID 174539210

Frequently Asked Questions

What is the IUPAC name of 2-hydroxybenzenesulfonic acid;5-methyl-1H-imidazole?
The IUPAC name of 2-hydroxybenzenesulfonic acid;5-methyl-1H-imidazole (CID 87096164) is 2-hydroxybenzenesulfonic acid;5-methyl-1H-imidazole.
What is the SMILES notation for 2-hydroxybenzenesulfonic acid;5-methyl-1H-imidazole?
The canonical SMILES for 2-hydroxybenzenesulfonic acid;5-methyl-1H-imidazole is Cc1cnc[nH]1.O=S(=O)(O)c1ccccc1O.
What is the InChIKey of 2-hydroxybenzenesulfonic acid;5-methyl-1H-imidazole?
The InChIKey is IJQKTJXFEJHFCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O4S.C4H6N2/c7-5-3-1-2-4-6(5)11(8,9)10;1-4-2-5-3-6-4/h1-4,7H,(H,8,9,10);2-3H,1H3,(H,5,6).
What are the key properties of 2-hydroxybenzenesulfonic acid;5-methyl-1H-imidazole?
2-hydroxybenzenesulfonic acid;5-methyl-1H-imidazole has a molecular weight of 256.28 g/mol, XLogP of 1.36, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxybenzenesulfonic acid;5-methyl-1H-imidazole is sourced from PubChem (CID 87096164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).