CID 131880668

C20H24BaO10S2 — CID 131880668

IUPAC—
SMILESCCOC(=O)C(c1ccccc1)S(=O)(=O)O.CCOC(=O)C(c1ccccc1)S(=O)(=O)O.[Ba]
InChIInChI=1S/2C10H12O5S.Ba/c2*1-2-15-10(11)9(16(12,13)14)8-6-4-3-5-7-8;/h2*3-7,9H,2H2,1H3,(H,12,13,14);
InChIKeyCMZFRLSBFKJZRB-UHFFFAOYSA-N
MW625.86 g/mol
LogP1.98
Rot. Bonds8

About CID 131880668

CID 131880668 (PubChem CID 131880668) has the molecular formula C20H24BaO10S2 and a molecular weight of 625.86 g/mol.

Molecular Properties

Compound NameCID 131880668
PubChem CID131880668
Molecular FormulaC20H24BaO10S2
Molecular Weight625.86 g/mol
Exact Mass625.99
IUPAC Name—
SMILESCCOC(=O)C(c1ccccc1)S(=O)(=O)O.CCOC(=O)C(c1ccccc1)S(=O)(=O)O.[Ba]
InChIInChI=1S/2C10H12O5S.Ba/c2*1-2-15-10(11)9(16(12,13)14)8-6-4-3-5-7-8;/h2*3-7,9H,2H2,1H3,(H,12,13,14);
InChIKeyCMZFRLSBFKJZRB-UHFFFAOYSA-N
XLogP1.98
TPSA161.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500625.86
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 131880668?
The IUPAC name of CID 131880668 (CID 131880668) is not available.
What is the SMILES notation for CID 131880668?
The canonical SMILES for CID 131880668 is CCOC(=O)C(c1ccccc1)S(=O)(=O)O.CCOC(=O)C(c1ccccc1)S(=O)(=O)O.[Ba].
What is the InChIKey of CID 131880668?
The InChIKey is CMZFRLSBFKJZRB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H12O5S.Ba/c2*1-2-15-10(11)9(16(12,13)14)8-6-4-3-5-7-8;/h2*3-7,9H,2H2,1H3,(H,12,13,14);.
What are the key properties of CID 131880668?
CID 131880668 has a molecular weight of 625.86 g/mol, XLogP of 1.98, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 131880668 is sourced from PubChem (CID 131880668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).