CID 172855166

C8H6NaO5S — CID 172855166

IUPAC—
SMILESO=C1OC(S(=O)(=O)O)c2ccccc21.[Na]
InChIInChI=1S/C8H6O5S.Na/c9-7-5-3-1-2-4-6(5)8(13-7)14(10,11)12;/h1-4,8H,(H,10,11,12);
InChIKeyYPGMLXZEZDKSMJ-UHFFFAOYSA-N
MW237.19 g/mol
LogP0.36
Rot. Bonds1

About CID 172855166

CID 172855166 (PubChem CID 172855166) has the molecular formula C8H6NaO5S and a molecular weight of 237.19 g/mol.

Molecular Properties

Compound NameCID 172855166
PubChem CID172855166
Molecular FormulaC8H6NaO5S
Molecular Weight237.19 g/mol
Exact Mass236.98
IUPAC Name—
SMILESO=C1OC(S(=O)(=O)O)c2ccccc21.[Na]
InChIInChI=1S/C8H6O5S.Na/c9-7-5-3-1-2-4-6(5)8(13-7)14(10,11)12;/h1-4,8H,(H,10,11,12);
InChIKeyYPGMLXZEZDKSMJ-UHFFFAOYSA-N
XLogP0.36
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.19
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze CID 172855166 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 172855166?
The IUPAC name of CID 172855166 (CID 172855166) is not available.
What is the SMILES notation for CID 172855166?
The canonical SMILES for CID 172855166 is O=C1OC(S(=O)(=O)O)c2ccccc21.[Na].
What is the InChIKey of CID 172855166?
The InChIKey is YPGMLXZEZDKSMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O5S.Na/c9-7-5-3-1-2-4-6(5)8(13-7)14(10,11)12;/h1-4,8H,(H,10,11,12);.
What are the key properties of CID 172855166?
CID 172855166 has a molecular weight of 237.19 g/mol, XLogP of 0.36, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172855166 is sourced from PubChem (CID 172855166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).