2,4,6-trimethylcyclohexa-1,5-diene-1-sulfonate

C9H13O3S- — CID 59863789

IUPAC2,4,6-trimethylcyclohexa-1,5-diene-1-sulfonate
SMILESCC1=CC(C)CC(C)=C1S(=O)(=O)[O-]
InChIInChI=1S/C9H14O3S/c1-6-4-7(2)9(8(3)5-6)13(10,11)12/h4,6H,5H2,1-3H3,(H,10,11,12)/p-1
InChIKeyWOFIJHZXTHLCPT-UHFFFAOYSA-M
MW201.27 g/mol
LogP1.79
Rot. Bonds1

About 2,4,6-trimethylcyclohexa-1,5-diene-1-sulfonate

2,4,6-trimethylcyclohexa-1,5-diene-1-sulfonate (PubChem CID 59863789) has the molecular formula C9H13O3S- and a molecular weight of 201.27 g/mol. Its IUPAC name is 2,4,6-trimethylcyclohexa-1,5-diene-1-sulfonate.

Molecular Properties

Compound Name2,4,6-trimethylcyclohexa-1,5-diene-1-sulfonate
PubChem CID59863789
Molecular FormulaC9H13O3S-
Molecular Weight201.27 g/mol
Exact Mass201.06
IUPAC Name2,4,6-trimethylcyclohexa-1,5-diene-1-sulfonate
SMILESCC1=CC(C)CC(C)=C1S(=O)(=O)[O-]
InChIInChI=1S/C9H14O3S/c1-6-4-7(2)9(8(3)5-6)13(10,11)12/h4,6H,5H2,1-3H3,(H,10,11,12)/p-1
InChIKeyWOFIJHZXTHLCPT-UHFFFAOYSA-M
XLogP1.79
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 51.79
H-Bond Donors ≤ 50
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 2,4,6-trimethylcyclohexa-1,5-diene-1-sulfonate?
The IUPAC name of 2,4,6-trimethylcyclohexa-1,5-diene-1-sulfonate (CID 59863789) is 2,4,6-trimethylcyclohexa-1,5-diene-1-sulfonate.
What is the SMILES notation for 2,4,6-trimethylcyclohexa-1,5-diene-1-sulfonate?
The canonical SMILES for 2,4,6-trimethylcyclohexa-1,5-diene-1-sulfonate is CC1=CC(C)CC(C)=C1S(=O)(=O)[O-].
What is the InChIKey of 2,4,6-trimethylcyclohexa-1,5-diene-1-sulfonate?
The InChIKey is WOFIJHZXTHLCPT-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H14O3S/c1-6-4-7(2)9(8(3)5-6)13(10,11)12/h4,6H,5H2,1-3H3,(H,10,11,12)/p-1.
What are the key properties of 2,4,6-trimethylcyclohexa-1,5-diene-1-sulfonate?
2,4,6-trimethylcyclohexa-1,5-diene-1-sulfonate has a molecular weight of 201.27 g/mol, XLogP of 1.79, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-trimethylcyclohexa-1,5-diene-1-sulfonate is sourced from PubChem (CID 59863789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).