CID 131884696

C2H8Ba3O18S6 — CID 131884696

IUPAC—
SMILESO=S(=O)(O)C(S(=O)(=O)O)S(=O)(=O)O.O=S(=O)(O)C(S(=O)(=O)O)S(=O)(=O)O.[Ba].[Ba].[Ba]
InChIInChI=1S/2CH4O9S3.3Ba/c2*2-11(3,4)1(12(5,6)7)13(8,9)10;;;/h2*1H,(H,2,3,4)(H,5,6,7)(H,8,9,10);;;
InChIKeyOCNYBTABSXYKRY-UHFFFAOYSA-N
MW924.45 g/mol
LogP-5.28
Rot. Bonds6

About CID 131884696

CID 131884696 (PubChem CID 131884696) has the molecular formula C2H8Ba3O18S6 and a molecular weight of 924.45 g/mol.

Molecular Properties

Compound NameCID 131884696
PubChem CID131884696
Molecular FormulaC2H8Ba3O18S6
Molecular Weight924.45 g/mol
Exact Mass925.52
IUPAC Name—
SMILESO=S(=O)(O)C(S(=O)(=O)O)S(=O)(=O)O.O=S(=O)(O)C(S(=O)(=O)O)S(=O)(=O)O.[Ba].[Ba].[Ba]
InChIInChI=1S/2CH4O9S3.3Ba/c2*2-11(3,4)1(12(5,6)7)13(8,9)10;;;/h2*1H,(H,2,3,4)(H,5,6,7)(H,8,9,10);;;
InChIKeyOCNYBTABSXYKRY-UHFFFAOYSA-N
XLogP-5.28
TPSA326.22 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500924.45
LogP ≤ 5-5.28
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 131884696?
The IUPAC name of CID 131884696 (CID 131884696) is not available.
What is the SMILES notation for CID 131884696?
The canonical SMILES for CID 131884696 is O=S(=O)(O)C(S(=O)(=O)O)S(=O)(=O)O.O=S(=O)(O)C(S(=O)(=O)O)S(=O)(=O)O.[Ba].[Ba].[Ba].
What is the InChIKey of CID 131884696?
The InChIKey is OCNYBTABSXYKRY-UHFFFAOYSA-N. The full InChI is InChI=1S/2CH4O9S3.3Ba/c2*2-11(3,4)1(12(5,6)7)13(8,9)10;;;/h2*1H,(H,2,3,4)(H,5,6,7)(H,8,9,10);;;.
What are the key properties of CID 131884696?
CID 131884696 has a molecular weight of 924.45 g/mol, XLogP of -5.28, 6 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 131884696 is sourced from PubChem (CID 131884696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).