sodium 1,4-dihexoxy-1,4-dioxobutane-2-sulfonate

C16H29NaO7S — CID 516989

IUPACsodium 1,4-dihexoxy-1,4-dioxobutane-2-sulfonate
SMILESCCCCCCOC(=O)CC(C(=O)OCCCCCC)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C16H30O7S.Na/c1-3-5-7-9-11-22-15(17)13-14(24(19,20)21)16(18)23-12-10-8-6-4-2;/h14H,3-13H2,1-2H3,(H,19,20,21);/q;+1/p-1
InChIKeyWVFDILODTFJAPA-UHFFFAOYSA-M
MW388.46 g/mol
LogP-0.46
Rot. Bonds14

About sodium 1,4-dihexoxy-1,4-dioxobutane-2-sulfonate

sodium 1,4-dihexoxy-1,4-dioxobutane-2-sulfonate (PubChem CID 516989) has the molecular formula C16H29NaO7S and a molecular weight of 388.46 g/mol. Its IUPAC name is sodium 1,4-dihexoxy-1,4-dioxobutane-2-sulfonate.

Molecular Properties

Compound Namesodium 1,4-dihexoxy-1,4-dioxobutane-2-sulfonate
PubChem CID516989
Molecular FormulaC16H29NaO7S
Molecular Weight388.46 g/mol
Exact Mass388.15
IUPAC Namesodium 1,4-dihexoxy-1,4-dioxobutane-2-sulfonate
SMILESCCCCCCOC(=O)CC(C(=O)OCCCCCC)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C16H30O7S.Na/c1-3-5-7-9-11-22-15(17)13-14(24(19,20)21)16(18)23-12-10-8-6-4-2;/h14H,3-13H2,1-2H3,(H,19,20,21);/q;+1/p-1
InChIKeyWVFDILODTFJAPA-UHFFFAOYSA-M
XLogP-0.46
TPSA109.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 5-0.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze sodium 1,4-dihexoxy-1,4-dioxobutane-2-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 1,4-dihexoxy-1,4-dioxobutane-2-sulfonate?
The IUPAC name of sodium 1,4-dihexoxy-1,4-dioxobutane-2-sulfonate (CID 516989) is sodium 1,4-dihexoxy-1,4-dioxobutane-2-sulfonate.
What is the SMILES notation for sodium 1,4-dihexoxy-1,4-dioxobutane-2-sulfonate?
The canonical SMILES for sodium 1,4-dihexoxy-1,4-dioxobutane-2-sulfonate is CCCCCCOC(=O)CC(C(=O)OCCCCCC)S(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 1,4-dihexoxy-1,4-dioxobutane-2-sulfonate?
The InChIKey is WVFDILODTFJAPA-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H30O7S.Na/c1-3-5-7-9-11-22-15(17)13-14(24(19,20)21)16(18)23-12-10-8-6-4-2;/h14H,3-13H2,1-2H3,(H,19,20,21);/q;+1/p-1.
What are the key properties of sodium 1,4-dihexoxy-1,4-dioxobutane-2-sulfonate?
sodium 1,4-dihexoxy-1,4-dioxobutane-2-sulfonate has a molecular weight of 388.46 g/mol, XLogP of -0.46, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1,4-dihexoxy-1,4-dioxobutane-2-sulfonate is sourced from PubChem (CID 516989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).