CID 22667463

C7H6Na2O3S — CID 22667463

IUPAC—
SMILESO=Cc1ccccc1.[Na+].[Na+].[O-]S[O-]
InChIInChI=1S/C7H6O.2Na.H2O2S/c8-6-7-4-2-1-3-5-7;;;1-3-2/h1-6H;;;1-2H/q;2*+1;/p-2
InChIKeyOUPOKHWOAQDAAA-UHFFFAOYSA-L
MW216.17 g/mol
LogP-4.51
Rot. Bonds1

About CID 22667463

CID 22667463 (PubChem CID 22667463) has the molecular formula C7H6Na2O3S and a molecular weight of 216.17 g/mol.

Molecular Properties

Compound NameCID 22667463
PubChem CID22667463
Molecular FormulaC7H6Na2O3S
Molecular Weight216.17 g/mol
Exact Mass215.98
IUPAC Name—
SMILESO=Cc1ccccc1.[Na+].[Na+].[O-]S[O-]
InChIInChI=1S/C7H6O.2Na.H2O2S/c8-6-7-4-2-1-3-5-7;;;1-3-2/h1-6H;;;1-2H/q;2*+1;/p-2
InChIKeyOUPOKHWOAQDAAA-UHFFFAOYSA-L
XLogP-4.51
TPSA63.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.17
LogP ≤ 5-4.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 22667463?
The IUPAC name of CID 22667463 (CID 22667463) is not available.
What is the SMILES notation for CID 22667463?
The canonical SMILES for CID 22667463 is O=Cc1ccccc1.[Na+].[Na+].[O-]S[O-].
What is the InChIKey of CID 22667463?
The InChIKey is OUPOKHWOAQDAAA-UHFFFAOYSA-L. The full InChI is InChI=1S/C7H6O.2Na.H2O2S/c8-6-7-4-2-1-3-5-7;;;1-3-2/h1-6H;;;1-2H/q;2*+1;/p-2.
What are the key properties of CID 22667463?
CID 22667463 has a molecular weight of 216.17 g/mol, XLogP of -4.51, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 22667463 is sourced from PubChem (CID 22667463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).