CID 173064458

C8H6NaO6S — CID 173064458

IUPAC—
SMILESO=C(O)C1=CC(=S(=O)=O)C(C(=O)O)C=C1.[Na]
InChIInChI=1S/C8H6O6S.Na/c9-7(10)4-1-2-5(8(11)12)6(3-4)15(13)14;/h1-3,5H,(H,9,10)(H,11,12);
InChIKeyCPILZVSOGZVIIK-UHFFFAOYSA-N
MW253.19 g/mol
LogP-1.06
Rot. Bonds2

About CID 173064458

CID 173064458 (PubChem CID 173064458) has the molecular formula C8H6NaO6S and a molecular weight of 253.19 g/mol.

Molecular Properties

Compound NameCID 173064458
PubChem CID173064458
Molecular FormulaC8H6NaO6S
Molecular Weight253.19 g/mol
Exact Mass252.98
IUPAC Name—
SMILESO=C(O)C1=CC(=S(=O)=O)C(C(=O)O)C=C1.[Na]
InChIInChI=1S/C8H6O6S.Na/c9-7(10)4-1-2-5(8(11)12)6(3-4)15(13)14;/h1-3,5H,(H,9,10)(H,11,12);
InChIKeyCPILZVSOGZVIIK-UHFFFAOYSA-N
XLogP-1.06
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.19
LogP ≤ 5-1.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze CID 173064458 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 173064458?
The IUPAC name of CID 173064458 (CID 173064458) is not available.
What is the SMILES notation for CID 173064458?
The canonical SMILES for CID 173064458 is O=C(O)C1=CC(=S(=O)=O)C(C(=O)O)C=C1.[Na].
What is the InChIKey of CID 173064458?
The InChIKey is CPILZVSOGZVIIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O6S.Na/c9-7(10)4-1-2-5(8(11)12)6(3-4)15(13)14;/h1-3,5H,(H,9,10)(H,11,12);.
What are the key properties of CID 173064458?
CID 173064458 has a molecular weight of 253.19 g/mol, XLogP of -1.06, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173064458 is sourced from PubChem (CID 173064458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).