7-oxaspiro[5.13]nonadecane-19-sulfonic acid

C18H34O4S — CID 59513274

IUPAC7-oxaspiro[5.13]nonadecane-19-sulfonic acid
SMILESO=S(=O)(O)C1CCCCCCCCCCCOC12CCCCC2
InChIInChI=1S/C18H34O4S/c19-23(20,21)17-13-9-6-4-2-1-3-5-7-12-16-22-18(17)14-10-8-11-15-18/h17H,1-16H2,(H,19,20,21)
InChIKeyDUERZLWGQQBEAF-UHFFFAOYSA-N
MW346.53 g/mol
LogP4.88
Rot. Bonds1

About 7-oxaspiro[5.13]nonadecane-19-sulfonic acid

7-oxaspiro[5.13]nonadecane-19-sulfonic acid (PubChem CID 59513274) has the molecular formula C18H34O4S and a molecular weight of 346.53 g/mol. Its IUPAC name is 7-oxaspiro[5.13]nonadecane-19-sulfonic acid.

Molecular Properties

Compound Name7-oxaspiro[5.13]nonadecane-19-sulfonic acid
PubChem CID59513274
Molecular FormulaC18H34O4S
Molecular Weight346.53 g/mol
Exact Mass346.22
IUPAC Name7-oxaspiro[5.13]nonadecane-19-sulfonic acid
SMILESO=S(=O)(O)C1CCCCCCCCCCCOC12CCCCC2
InChIInChI=1S/C18H34O4S/c19-23(20,21)17-13-9-6-4-2-1-3-5-7-12-16-22-18(17)14-10-8-11-15-18/h17H,1-16H2,(H,19,20,21)
InChIKeyDUERZLWGQQBEAF-UHFFFAOYSA-N
XLogP4.88
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.53
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 7-oxaspiro[5.13]nonadecane-19-sulfonic acid 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 7-oxaspiro[5.13]nonadecane-19-sulfonic acid?
The IUPAC name of 7-oxaspiro[5.13]nonadecane-19-sulfonic acid (CID 59513274) is 7-oxaspiro[5.13]nonadecane-19-sulfonic acid.
What is the SMILES notation for 7-oxaspiro[5.13]nonadecane-19-sulfonic acid?
The canonical SMILES for 7-oxaspiro[5.13]nonadecane-19-sulfonic acid is O=S(=O)(O)C1CCCCCCCCCCCOC12CCCCC2.
What is the InChIKey of 7-oxaspiro[5.13]nonadecane-19-sulfonic acid?
The InChIKey is DUERZLWGQQBEAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O4S/c19-23(20,21)17-13-9-6-4-2-1-3-5-7-12-16-22-18(17)14-10-8-11-15-18/h17H,1-16H2,(H,19,20,21).
What are the key properties of 7-oxaspiro[5.13]nonadecane-19-sulfonic acid?
7-oxaspiro[5.13]nonadecane-19-sulfonic acid has a molecular weight of 346.53 g/mol, XLogP of 4.88, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-oxaspiro[5.13]nonadecane-19-sulfonic acid is sourced from PubChem (CID 59513274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).