bis(4-methylbenzenesulfonic acid);oxane

C24H36O8S2 — CID 173435913

IUPACbis(4-methylbenzenesulfonic acid);oxane
SMILESC1CCOCC1.C1CCOCC1.Cc1ccc(S(=O)(=O)O)cc1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/2C7H8O3S.2C5H10O/c2*1-6-2-4-7(5-3-6)11(8,9)10;2*1-2-4-6-5-3-1/h2*2-5H,1H3,(H,8,9,10);2*1-5H2
InChIKeyOCGAPAYXUZFSSV-UHFFFAOYSA-N
MW516.68 g/mol
LogP4.86
Rot. Bonds2

About bis(4-methylbenzenesulfonic acid);oxane

bis(4-methylbenzenesulfonic acid);oxane (PubChem CID 173435913) has the molecular formula C24H36O8S2 and a molecular weight of 516.68 g/mol. Its IUPAC name is bis(4-methylbenzenesulfonic acid);oxane.

Molecular Properties

Compound Namebis(4-methylbenzenesulfonic acid);oxane
PubChem CID173435913
Molecular FormulaC24H36O8S2
Molecular Weight516.68 g/mol
Exact Mass516.19
IUPAC Namebis(4-methylbenzenesulfonic acid);oxane
SMILESC1CCOCC1.C1CCOCC1.Cc1ccc(S(=O)(=O)O)cc1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/2C7H8O3S.2C5H10O/c2*1-6-2-4-7(5-3-6)11(8,9)10;2*1-2-4-6-5-3-1/h2*2-5H,1H3,(H,8,9,10);2*1-5H2
InChIKeyOCGAPAYXUZFSSV-UHFFFAOYSA-N
XLogP4.86
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.68
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze bis(4-methylbenzenesulfonic acid);oxane 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 bis(4-methylbenzenesulfonic acid);oxane?
The IUPAC name of bis(4-methylbenzenesulfonic acid);oxane (CID 173435913) is bis(4-methylbenzenesulfonic acid);oxane.
What is the SMILES notation for bis(4-methylbenzenesulfonic acid);oxane?
The canonical SMILES for bis(4-methylbenzenesulfonic acid);oxane is C1CCOCC1.C1CCOCC1.Cc1ccc(S(=O)(=O)O)cc1.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of bis(4-methylbenzenesulfonic acid);oxane?
The InChIKey is OCGAPAYXUZFSSV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H8O3S.2C5H10O/c2*1-6-2-4-7(5-3-6)11(8,9)10;2*1-2-4-6-5-3-1/h2*2-5H,1H3,(H,8,9,10);2*1-5H2.
What are the key properties of bis(4-methylbenzenesulfonic acid);oxane?
bis(4-methylbenzenesulfonic acid);oxane has a molecular weight of 516.68 g/mol, XLogP of 4.86, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-methylbenzenesulfonic acid);oxane is sourced from PubChem (CID 173435913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).