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

C7H10O4S — CID 174376195

IUPAC5-hydroxy-4-methylcyclohexa-1,3-diene-1-sulfonic acid
SMILESCC1=CC=C(S(=O)(=O)O)CC1O
InChIInChI=1S/C7H10O4S/c1-5-2-3-6(4-7(5)8)12(9,10)11/h2-3,7-8H,4H2,1H3,(H,9,10,11)
InChIKeyQJGMIJGZVDZIAF-UHFFFAOYSA-N
MW190.22 g/mol
LogP0.47
Rot. Bonds1

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

5-hydroxy-4-methylcyclohexa-1,3-diene-1-sulfonic acid (PubChem CID 174376195) has the molecular formula C7H10O4S and a molecular weight of 190.22 g/mol. Its IUPAC name is 5-hydroxy-4-methylcyclohexa-1,3-diene-1-sulfonic acid.

Molecular Properties

Compound Name5-hydroxy-4-methylcyclohexa-1,3-diene-1-sulfonic acid
PubChem CID174376195
Molecular FormulaC7H10O4S
Molecular Weight190.22 g/mol
Exact Mass190.03
IUPAC Name5-hydroxy-4-methylcyclohexa-1,3-diene-1-sulfonic acid
SMILESCC1=CC=C(S(=O)(=O)O)CC1O
InChIInChI=1S/C7H10O4S/c1-5-2-3-6(4-7(5)8)12(9,10)11/h2-3,7-8H,4H2,1H3,(H,9,10,11)
InChIKeyQJGMIJGZVDZIAF-UHFFFAOYSA-N
XLogP0.47
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 ≤ 50.47
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 5-hydroxy-4-methylcyclohexa-1,3-diene-1-sulfonic acid?
The IUPAC name of 5-hydroxy-4-methylcyclohexa-1,3-diene-1-sulfonic acid (CID 174376195) is 5-hydroxy-4-methylcyclohexa-1,3-diene-1-sulfonic acid.
What is the SMILES notation for 5-hydroxy-4-methylcyclohexa-1,3-diene-1-sulfonic acid?
The canonical SMILES for 5-hydroxy-4-methylcyclohexa-1,3-diene-1-sulfonic acid is CC1=CC=C(S(=O)(=O)O)CC1O.
What is the InChIKey of 5-hydroxy-4-methylcyclohexa-1,3-diene-1-sulfonic acid?
The InChIKey is QJGMIJGZVDZIAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O4S/c1-5-2-3-6(4-7(5)8)12(9,10)11/h2-3,7-8H,4H2,1H3,(H,9,10,11).
What are the key properties of 5-hydroxy-4-methylcyclohexa-1,3-diene-1-sulfonic acid?
5-hydroxy-4-methylcyclohexa-1,3-diene-1-sulfonic acid has a molecular weight of 190.22 g/mol, XLogP of 0.47, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-4-methylcyclohexa-1,3-diene-1-sulfonic acid is sourced from PubChem (CID 174376195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).