1,4-dimethylcyclohexa-2,4-diene-1-sulfonic acid

C8H12O3S — CID 57065070

IUPAC1,4-dimethylcyclohexa-2,4-diene-1-sulfonic acid
SMILESCC1=CCC(C)(S(=O)(=O)O)C=C1
InChIInChI=1S/C8H12O3S/c1-7-3-5-8(2,6-4-7)12(9,10)11/h3-5H,6H2,1-2H3,(H,9,10,11)
InChIKeyOGYGFBZFWNMNHB-UHFFFAOYSA-N
MW188.25 g/mol
LogP1.54
Rot. Bonds1

About 1,4-dimethylcyclohexa-2,4-diene-1-sulfonic acid

1,4-dimethylcyclohexa-2,4-diene-1-sulfonic acid (PubChem CID 57065070) has the molecular formula C8H12O3S and a molecular weight of 188.25 g/mol. Its IUPAC name is 1,4-dimethylcyclohexa-2,4-diene-1-sulfonic acid.

Molecular Properties

Compound Name1,4-dimethylcyclohexa-2,4-diene-1-sulfonic acid
PubChem CID57065070
Molecular FormulaC8H12O3S
Molecular Weight188.25 g/mol
Exact Mass188.05
IUPAC Name1,4-dimethylcyclohexa-2,4-diene-1-sulfonic acid
SMILESCC1=CCC(C)(S(=O)(=O)O)C=C1
InChIInChI=1S/C8H12O3S/c1-7-3-5-8(2,6-4-7)12(9,10)11/h3-5H,6H2,1-2H3,(H,9,10,11)
InChIKeyOGYGFBZFWNMNHB-UHFFFAOYSA-N
XLogP1.54
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.25
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 1,4-dimethylcyclohexa-2,4-diene-1-sulfonic acid?
The IUPAC name of 1,4-dimethylcyclohexa-2,4-diene-1-sulfonic acid (CID 57065070) is 1,4-dimethylcyclohexa-2,4-diene-1-sulfonic acid.
What is the SMILES notation for 1,4-dimethylcyclohexa-2,4-diene-1-sulfonic acid?
The canonical SMILES for 1,4-dimethylcyclohexa-2,4-diene-1-sulfonic acid is CC1=CCC(C)(S(=O)(=O)O)C=C1.
What is the InChIKey of 1,4-dimethylcyclohexa-2,4-diene-1-sulfonic acid?
The InChIKey is OGYGFBZFWNMNHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O3S/c1-7-3-5-8(2,6-4-7)12(9,10)11/h3-5H,6H2,1-2H3,(H,9,10,11).
What are the key properties of 1,4-dimethylcyclohexa-2,4-diene-1-sulfonic acid?
1,4-dimethylcyclohexa-2,4-diene-1-sulfonic acid has a molecular weight of 188.25 g/mol, XLogP of 1.54, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethylcyclohexa-2,4-diene-1-sulfonic acid is sourced from PubChem (CID 57065070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).