sodium 2,6-dimethyl-5-sulfocyclohexa-3,5-diene-1,3-dicarboxylic acid

C10H11NaO7S — CID 172799770

IUPACsodium 2,6-dimethyl-5-sulfocyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESCC1=C(S(=O)(=O)O)C=C(C(=O)O)C(C)[C-]1C(=O)O.[Na+]
InChIInChI=1S/C10H11O7S.Na/c1-4-6(9(11)12)3-7(18(15,16)17)5(2)8(4)10(13)14;/h3-4H,1-2H3,(H,11,12)(H,13,14)(H,15,16,17);/q-1;+1
InChIKeyANZJLXTUDWTCBD-UHFFFAOYSA-N
MW298.25 g/mol
LogP-2.53
Rot. Bonds3

About sodium 2,6-dimethyl-5-sulfocyclohexa-3,5-diene-1,3-dicarboxylic acid

sodium 2,6-dimethyl-5-sulfocyclohexa-3,5-diene-1,3-dicarboxylic acid (PubChem CID 172799770) has the molecular formula C10H11NaO7S and a molecular weight of 298.25 g/mol. Its IUPAC name is sodium 2,6-dimethyl-5-sulfocyclohexa-3,5-diene-1,3-dicarboxylic acid.

Molecular Properties

Compound Namesodium 2,6-dimethyl-5-sulfocyclohexa-3,5-diene-1,3-dicarboxylic acid
PubChem CID172799770
Molecular FormulaC10H11NaO7S
Molecular Weight298.25 g/mol
Exact Mass298.01
IUPAC Namesodium 2,6-dimethyl-5-sulfocyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESCC1=C(S(=O)(=O)O)C=C(C(=O)O)C(C)[C-]1C(=O)O.[Na+]
InChIInChI=1S/C10H11O7S.Na/c1-4-6(9(11)12)3-7(18(15,16)17)5(2)8(4)10(13)14;/h3-4H,1-2H3,(H,11,12)(H,13,14)(H,15,16,17);/q-1;+1
InChIKeyANZJLXTUDWTCBD-UHFFFAOYSA-N
XLogP-2.53
TPSA128.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.25
LogP ≤ 5-2.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium 2,6-dimethyl-5-sulfocyclohexa-3,5-diene-1,3-dicarboxylic acid?
The IUPAC name of sodium 2,6-dimethyl-5-sulfocyclohexa-3,5-diene-1,3-dicarboxylic acid (CID 172799770) is sodium 2,6-dimethyl-5-sulfocyclohexa-3,5-diene-1,3-dicarboxylic acid.
What is the SMILES notation for sodium 2,6-dimethyl-5-sulfocyclohexa-3,5-diene-1,3-dicarboxylic acid?
The canonical SMILES for sodium 2,6-dimethyl-5-sulfocyclohexa-3,5-diene-1,3-dicarboxylic acid is CC1=C(S(=O)(=O)O)C=C(C(=O)O)C(C)[C-]1C(=O)O.[Na+].
What is the InChIKey of sodium 2,6-dimethyl-5-sulfocyclohexa-3,5-diene-1,3-dicarboxylic acid?
The InChIKey is ANZJLXTUDWTCBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11O7S.Na/c1-4-6(9(11)12)3-7(18(15,16)17)5(2)8(4)10(13)14;/h3-4H,1-2H3,(H,11,12)(H,13,14)(H,15,16,17);/q-1;+1.
What are the key properties of sodium 2,6-dimethyl-5-sulfocyclohexa-3,5-diene-1,3-dicarboxylic acid?
sodium 2,6-dimethyl-5-sulfocyclohexa-3,5-diene-1,3-dicarboxylic acid has a molecular weight of 298.25 g/mol, XLogP of -2.53, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2,6-dimethyl-5-sulfocyclohexa-3,5-diene-1,3-dicarboxylic acid is sourced from PubChem (CID 172799770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).