4-hydroxy-3-methylcyclohexa-1,5-diene-1-sulfonic acid

C7H10O4S — CID 163646305

IUPAC4-hydroxy-3-methylcyclohexa-1,5-diene-1-sulfonic acid
SMILESCC1C=C(S(=O)(=O)O)C=CC1O
InChIInChI=1S/C7H10O4S/c1-5-4-6(12(9,10)11)2-3-7(5)8/h2-5,7-8H,1H3,(H,9,10,11)
InChIKeyIIMXJKFKVTYSLW-UHFFFAOYSA-N
MW190.22 g/mol
LogP0.32
Rot. Bonds1

About 4-hydroxy-3-methylcyclohexa-1,5-diene-1-sulfonic acid

4-hydroxy-3-methylcyclohexa-1,5-diene-1-sulfonic acid (PubChem CID 163646305) has the molecular formula C7H10O4S and a molecular weight of 190.22 g/mol. Its IUPAC name is 4-hydroxy-3-methylcyclohexa-1,5-diene-1-sulfonic acid.

Molecular Properties

Compound Name4-hydroxy-3-methylcyclohexa-1,5-diene-1-sulfonic acid
PubChem CID163646305
Molecular FormulaC7H10O4S
Molecular Weight190.22 g/mol
Exact Mass190.03
IUPAC Name4-hydroxy-3-methylcyclohexa-1,5-diene-1-sulfonic acid
SMILESCC1C=C(S(=O)(=O)O)C=CC1O
InChIInChI=1S/C7H10O4S/c1-5-4-6(12(9,10)11)2-3-7(5)8/h2-5,7-8H,1H3,(H,9,10,11)
InChIKeyIIMXJKFKVTYSLW-UHFFFAOYSA-N
XLogP0.32
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.22
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-methylcyclohexa-1,5-diene-1-sulfonic acid?
The IUPAC name of 4-hydroxy-3-methylcyclohexa-1,5-diene-1-sulfonic acid (CID 163646305) is 4-hydroxy-3-methylcyclohexa-1,5-diene-1-sulfonic acid.
What is the SMILES notation for 4-hydroxy-3-methylcyclohexa-1,5-diene-1-sulfonic acid?
The canonical SMILES for 4-hydroxy-3-methylcyclohexa-1,5-diene-1-sulfonic acid is CC1C=C(S(=O)(=O)O)C=CC1O.
What is the InChIKey of 4-hydroxy-3-methylcyclohexa-1,5-diene-1-sulfonic acid?
The InChIKey is IIMXJKFKVTYSLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O4S/c1-5-4-6(12(9,10)11)2-3-7(5)8/h2-5,7-8H,1H3,(H,9,10,11).
What are the key properties of 4-hydroxy-3-methylcyclohexa-1,5-diene-1-sulfonic acid?
4-hydroxy-3-methylcyclohexa-1,5-diene-1-sulfonic acid has a molecular weight of 190.22 g/mol, XLogP of 0.32, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-methylcyclohexa-1,5-diene-1-sulfonic acid is sourced from PubChem (CID 163646305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).