sodium (2E)-1-hydroxy-3,7-dimethylocta-2,6-diene-1-sulfonate

C10H17NaO4S — CID 23667473

IUPACsodium (2E)-1-hydroxy-3,7-dimethylocta-2,6-diene-1-sulfonate
SMILESCC(C)=CCC/C(C)=C/C(O)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C10H18O4S.Na/c1-8(2)5-4-6-9(3)7-10(11)15(12,13)14;/h5,7,10-11H,4,6H2,1-3H3,(H,12,13,14);/q;+1/p-1/b9-7+;
InChIKeyPAUXZHMWTKOCNI-BXTVWIJMSA-M
MW256.30 g/mol
LogP-1.45
Rot. Bonds5

About sodium (2E)-1-hydroxy-3,7-dimethylocta-2,6-diene-1-sulfonate

sodium (2E)-1-hydroxy-3,7-dimethylocta-2,6-diene-1-sulfonate (PubChem CID 23667473) has the molecular formula C10H17NaO4S and a molecular weight of 256.30 g/mol. Its IUPAC name is sodium (2E)-1-hydroxy-3,7-dimethylocta-2,6-diene-1-sulfonate.

Molecular Properties

Compound Namesodium (2E)-1-hydroxy-3,7-dimethylocta-2,6-diene-1-sulfonate
PubChem CID23667473
Molecular FormulaC10H17NaO4S
Molecular Weight256.30 g/mol
Exact Mass256.07
IUPAC Namesodium (2E)-1-hydroxy-3,7-dimethylocta-2,6-diene-1-sulfonate
SMILESCC(C)=CCC/C(C)=C/C(O)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C10H18O4S.Na/c1-8(2)5-4-6-9(3)7-10(11)15(12,13)14;/h5,7,10-11H,4,6H2,1-3H3,(H,12,13,14);/q;+1/p-1/b9-7+;
InChIKeyPAUXZHMWTKOCNI-BXTVWIJMSA-M
XLogP-1.45
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 5-1.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze sodium (2E)-1-hydroxy-3,7-dimethylocta-2,6-diene-1-sulfonate 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 sodium (2E)-1-hydroxy-3,7-dimethylocta-2,6-diene-1-sulfonate?
The IUPAC name of sodium (2E)-1-hydroxy-3,7-dimethylocta-2,6-diene-1-sulfonate (CID 23667473) is sodium (2E)-1-hydroxy-3,7-dimethylocta-2,6-diene-1-sulfonate.
What is the SMILES notation for sodium (2E)-1-hydroxy-3,7-dimethylocta-2,6-diene-1-sulfonate?
The canonical SMILES for sodium (2E)-1-hydroxy-3,7-dimethylocta-2,6-diene-1-sulfonate is CC(C)=CCC/C(C)=C/C(O)S(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium (2E)-1-hydroxy-3,7-dimethylocta-2,6-diene-1-sulfonate?
The InChIKey is PAUXZHMWTKOCNI-BXTVWIJMSA-M. The full InChI is InChI=1S/C10H18O4S.Na/c1-8(2)5-4-6-9(3)7-10(11)15(12,13)14;/h5,7,10-11H,4,6H2,1-3H3,(H,12,13,14);/q;+1/p-1/b9-7+;.
What are the key properties of sodium (2E)-1-hydroxy-3,7-dimethylocta-2,6-diene-1-sulfonate?
sodium (2E)-1-hydroxy-3,7-dimethylocta-2,6-diene-1-sulfonate has a molecular weight of 256.30 g/mol, XLogP of -1.45, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2E)-1-hydroxy-3,7-dimethylocta-2,6-diene-1-sulfonate is sourced from PubChem (CID 23667473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).