CID 131880553

C12H12HgNa2O8S2 — CID 131880553

IUPAC—
SMILESO=S(=O)(O)c1ccc(O)cc1.O=S(=O)(O)c1ccc(O)cc1.[Hg].[Na].[Na]
InChIInChI=1S/2C6H6O4S.Hg.2Na/c2*7-5-1-3-6(4-2-5)11(8,9)10;;;/h2*1-4,7H,(H,8,9,10);;;
InChIKeyPXJLSHFMBINJPE-UHFFFAOYSA-N
MW594.92 g/mol
LogP0.51
Rot. Bonds2

About CID 131880553

CID 131880553 (PubChem CID 131880553) has the molecular formula C12H12HgNa2O8S2 and a molecular weight of 594.92 g/mol.

Molecular Properties

Compound NameCID 131880553
PubChem CID131880553
Molecular FormulaC12H12HgNa2O8S2
Molecular Weight594.92 g/mol
Exact Mass595.95
IUPAC Name—
SMILESO=S(=O)(O)c1ccc(O)cc1.O=S(=O)(O)c1ccc(O)cc1.[Hg].[Na].[Na]
InChIInChI=1S/2C6H6O4S.Hg.2Na/c2*7-5-1-3-6(4-2-5)11(8,9)10;;;/h2*1-4,7H,(H,8,9,10);;;
InChIKeyPXJLSHFMBINJPE-UHFFFAOYSA-N
XLogP0.51
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.92
LogP ≤ 50.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 131880553?
The IUPAC name of CID 131880553 (CID 131880553) is not available.
What is the SMILES notation for CID 131880553?
The canonical SMILES for CID 131880553 is O=S(=O)(O)c1ccc(O)cc1.O=S(=O)(O)c1ccc(O)cc1.[Hg].[Na].[Na].
What is the InChIKey of CID 131880553?
The InChIKey is PXJLSHFMBINJPE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H6O4S.Hg.2Na/c2*7-5-1-3-6(4-2-5)11(8,9)10;;;/h2*1-4,7H,(H,8,9,10);;;.
What are the key properties of CID 131880553?
CID 131880553 has a molecular weight of 594.92 g/mol, XLogP of 0.51, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 131880553 is sourced from PubChem (CID 131880553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).