disodium;2,6-dimethyl-6-sulfocyclohexa-1,4-diene-1,3-dicarboxylate

C10H10Na2O7S — CID 87512953

IUPACdisodium;2,6-dimethyl-6-sulfocyclohexa-1,4-diene-1,3-dicarboxylate
SMILESCC1=C(C(=O)[O-])C(C)(S(=O)(=O)O)C=CC1C(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C10H12O7S.2Na/c1-5-6(8(11)12)3-4-10(2,18(15,16)17)7(5)9(13)14;;/h3-4,6H,1-2H3,(H,11,12)(H,13,14)(H,15,16,17);;/q;2*+1/p-2
InChIKeyLUNOKDDLIGBTGX-UHFFFAOYSA-L
MW320.23 g/mol
LogP-8.36
Rot. Bonds3

About disodium;2,6-dimethyl-6-sulfocyclohexa-1,4-diene-1,3-dicarboxylate

disodium;2,6-dimethyl-6-sulfocyclohexa-1,4-diene-1,3-dicarboxylate (PubChem CID 87512953) has the molecular formula C10H10Na2O7S and a molecular weight of 320.23 g/mol. Its IUPAC name is disodium;2,6-dimethyl-6-sulfocyclohexa-1,4-diene-1,3-dicarboxylate.

Molecular Properties

Compound Namedisodium;2,6-dimethyl-6-sulfocyclohexa-1,4-diene-1,3-dicarboxylate
PubChem CID87512953
Molecular FormulaC10H10Na2O7S
Molecular Weight320.23 g/mol
Exact Mass319.99
IUPAC Namedisodium;2,6-dimethyl-6-sulfocyclohexa-1,4-diene-1,3-dicarboxylate
SMILESCC1=C(C(=O)[O-])C(C)(S(=O)(=O)O)C=CC1C(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C10H12O7S.2Na/c1-5-6(8(11)12)3-4-10(2,18(15,16)17)7(5)9(13)14;;/h3-4,6H,1-2H3,(H,11,12)(H,13,14)(H,15,16,17);;/q;2*+1/p-2
InChIKeyLUNOKDDLIGBTGX-UHFFFAOYSA-L
XLogP-8.36
TPSA134.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.23
LogP ≤ 5-8.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze disodium;2,6-dimethyl-6-sulfocyclohexa-1,4-diene-1,3-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of disodium;2,6-dimethyl-6-sulfocyclohexa-1,4-diene-1,3-dicarboxylate?
The IUPAC name of disodium;2,6-dimethyl-6-sulfocyclohexa-1,4-diene-1,3-dicarboxylate (CID 87512953) is disodium;2,6-dimethyl-6-sulfocyclohexa-1,4-diene-1,3-dicarboxylate.
What is the SMILES notation for disodium;2,6-dimethyl-6-sulfocyclohexa-1,4-diene-1,3-dicarboxylate?
The canonical SMILES for disodium;2,6-dimethyl-6-sulfocyclohexa-1,4-diene-1,3-dicarboxylate is CC1=C(C(=O)[O-])C(C)(S(=O)(=O)O)C=CC1C(=O)[O-].[Na+].[Na+].
What is the InChIKey of disodium;2,6-dimethyl-6-sulfocyclohexa-1,4-diene-1,3-dicarboxylate?
The InChIKey is LUNOKDDLIGBTGX-UHFFFAOYSA-L. The full InChI is InChI=1S/C10H12O7S.2Na/c1-5-6(8(11)12)3-4-10(2,18(15,16)17)7(5)9(13)14;;/h3-4,6H,1-2H3,(H,11,12)(H,13,14)(H,15,16,17);;/q;2*+1/p-2.
What are the key properties of disodium;2,6-dimethyl-6-sulfocyclohexa-1,4-diene-1,3-dicarboxylate?
disodium;2,6-dimethyl-6-sulfocyclohexa-1,4-diene-1,3-dicarboxylate has a molecular weight of 320.23 g/mol, XLogP of -8.36, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2,6-dimethyl-6-sulfocyclohexa-1,4-diene-1,3-dicarboxylate is sourced from PubChem (CID 87512953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).