CID 87378552

C7H6Na2O5S — CID 87378552

IUPAC—
SMILESO=C(O)c1cccc(S(=O)(=O)O)c1.[Na].[Na]
InChIInChI=1S/C7H6O5S.2Na/c8-7(9)5-2-1-3-6(4-5)13(10,11)12;;/h1-4H,(H,8,9)(H,10,11,12);;
InChIKeyXTZDCJAQSAWHBG-UHFFFAOYSA-N
MW248.17 g/mol
LogP-0.13
Rot. Bonds2

About CID 87378552

CID 87378552 (PubChem CID 87378552) has the molecular formula C7H6Na2O5S and a molecular weight of 248.17 g/mol.

Molecular Properties

Compound NameCID 87378552
PubChem CID87378552
Molecular FormulaC7H6Na2O5S
Molecular Weight248.17 g/mol
Exact Mass247.97
IUPAC Name—
SMILESO=C(O)c1cccc(S(=O)(=O)O)c1.[Na].[Na]
InChIInChI=1S/C7H6O5S.2Na/c8-7(9)5-2-1-3-6(4-5)13(10,11)12;;/h1-4H,(H,8,9)(H,10,11,12);;
InChIKeyXTZDCJAQSAWHBG-UHFFFAOYSA-N
XLogP-0.13
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.17
LogP ≤ 5-0.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 87378552?
The IUPAC name of CID 87378552 (CID 87378552) is not available.
What is the SMILES notation for CID 87378552?
The canonical SMILES for CID 87378552 is O=C(O)c1cccc(S(=O)(=O)O)c1.[Na].[Na].
What is the InChIKey of CID 87378552?
The InChIKey is XTZDCJAQSAWHBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O5S.2Na/c8-7(9)5-2-1-3-6(4-5)13(10,11)12;;/h1-4H,(H,8,9)(H,10,11,12);;.
What are the key properties of CID 87378552?
CID 87378552 has a molecular weight of 248.17 g/mol, XLogP of -0.13, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87378552 is sourced from PubChem (CID 87378552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).