sodium 1,6-dimethylcyclohexa-2,4-diene-1-sulfonate

C8H11NaO3S — CID 71775948

IUPACsodium 1,6-dimethylcyclohexa-2,4-diene-1-sulfonate
SMILESCC1C=CC=CC1(C)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C8H12O3S.Na/c1-7-5-3-4-6-8(7,2)12(9,10)11;/h3-7H,1-2H3,(H,9,10,11);/q;+1/p-1
InChIKeyZCOGBQMNWOQJBU-UHFFFAOYSA-M
MW210.23 g/mol
LogP-1.94
Rot. Bonds1

About sodium 1,6-dimethylcyclohexa-2,4-diene-1-sulfonate

sodium 1,6-dimethylcyclohexa-2,4-diene-1-sulfonate (PubChem CID 71775948) has the molecular formula C8H11NaO3S and a molecular weight of 210.23 g/mol. Its IUPAC name is sodium 1,6-dimethylcyclohexa-2,4-diene-1-sulfonate.

Molecular Properties

Compound Namesodium 1,6-dimethylcyclohexa-2,4-diene-1-sulfonate
PubChem CID71775948
Molecular FormulaC8H11NaO3S
Molecular Weight210.23 g/mol
Exact Mass210.03
IUPAC Namesodium 1,6-dimethylcyclohexa-2,4-diene-1-sulfonate
SMILESCC1C=CC=CC1(C)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C8H12O3S.Na/c1-7-5-3-4-6-8(7,2)12(9,10)11;/h3-7H,1-2H3,(H,9,10,11);/q;+1/p-1
InChIKeyZCOGBQMNWOQJBU-UHFFFAOYSA-M
XLogP-1.94
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 5-1.94
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 sodium 1,6-dimethylcyclohexa-2,4-diene-1-sulfonate?
The IUPAC name of sodium 1,6-dimethylcyclohexa-2,4-diene-1-sulfonate (CID 71775948) is sodium 1,6-dimethylcyclohexa-2,4-diene-1-sulfonate.
What is the SMILES notation for sodium 1,6-dimethylcyclohexa-2,4-diene-1-sulfonate?
The canonical SMILES for sodium 1,6-dimethylcyclohexa-2,4-diene-1-sulfonate is CC1C=CC=CC1(C)S(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 1,6-dimethylcyclohexa-2,4-diene-1-sulfonate?
The InChIKey is ZCOGBQMNWOQJBU-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H12O3S.Na/c1-7-5-3-4-6-8(7,2)12(9,10)11;/h3-7H,1-2H3,(H,9,10,11);/q;+1/p-1.
What are the key properties of sodium 1,6-dimethylcyclohexa-2,4-diene-1-sulfonate?
sodium 1,6-dimethylcyclohexa-2,4-diene-1-sulfonate has a molecular weight of 210.23 g/mol, XLogP of -1.94, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1,6-dimethylcyclohexa-2,4-diene-1-sulfonate is sourced from PubChem (CID 71775948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).