CID 159335487

C7H6NaO5S — CID 159335487

IUPAC—
SMILESO=C(OS(=O)(=O)O)c1ccccc1.[Na]
InChIInChI=1S/C7H6O5S.Na/c8-7(12-13(9,10)11)6-4-2-1-3-5-6;/h1-5H,(H,9,10,11);
InChIKeyLFMAKLGUVULTIZ-UHFFFAOYSA-N
MW225.18 g/mol
LogP0.27
Rot. Bonds2

About CID 159335487

CID 159335487 (PubChem CID 159335487) has the molecular formula C7H6NaO5S and a molecular weight of 225.18 g/mol.

Molecular Properties

Compound NameCID 159335487
PubChem CID159335487
Molecular FormulaC7H6NaO5S
Molecular Weight225.18 g/mol
Exact Mass224.98
IUPAC Name—
SMILESO=C(OS(=O)(=O)O)c1ccccc1.[Na]
InChIInChI=1S/C7H6O5S.Na/c8-7(12-13(9,10)11)6-4-2-1-3-5-6;/h1-5H,(H,9,10,11);
InChIKeyLFMAKLGUVULTIZ-UHFFFAOYSA-N
XLogP0.27
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.18
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 174270094
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CID 161437596
benzoyl benzenecarboperoxoate;hydron
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CID 19766641
CID 19766641

Frequently Asked Questions

What is the IUPAC name of CID 159335487?
The IUPAC name of CID 159335487 (CID 159335487) is not available.
What is the SMILES notation for CID 159335487?
The canonical SMILES for CID 159335487 is O=C(OS(=O)(=O)O)c1ccccc1.[Na].
What is the InChIKey of CID 159335487?
The InChIKey is LFMAKLGUVULTIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O5S.Na/c8-7(12-13(9,10)11)6-4-2-1-3-5-6;/h1-5H,(H,9,10,11);.
What are the key properties of CID 159335487?
CID 159335487 has a molecular weight of 225.18 g/mol, XLogP of 0.27, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159335487 is sourced from PubChem (CID 159335487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).