CID 86738853

C3H5NaO3S- — CID 86738853

IUPAC—
SMILESC=CCS(=O)(=O)[O-].[Na]
InChIInChI=1S/C3H6O3S.Na/c1-2-3-7(4,5)6;/h2H,1,3H2,(H,4,5,6);/p-1
InChIKeyJKZKYQUHZYRRFC-UHFFFAOYSA-M
MW144.13 g/mol
LogP-0.66
Rot. Bonds2

About CID 86738853

CID 86738853 (PubChem CID 86738853) has the molecular formula C3H5NaO3S- and a molecular weight of 144.13 g/mol.

Molecular Properties

Compound NameCID 86738853
PubChem CID86738853
Molecular FormulaC3H5NaO3S-
Molecular Weight144.13 g/mol
Exact Mass143.99
IUPAC Name—
SMILESC=CCS(=O)(=O)[O-].[Na]
InChIInChI=1S/C3H6O3S.Na/c1-2-3-7(4,5)6;/h2H,1,3H2,(H,4,5,6);/p-1
InChIKeyJKZKYQUHZYRRFC-UHFFFAOYSA-M
XLogP-0.66
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.13
LogP ≤ 5-0.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze CID 86738853 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 86738853?
The IUPAC name of CID 86738853 (CID 86738853) is not available.
What is the SMILES notation for CID 86738853?
The canonical SMILES for CID 86738853 is C=CCS(=O)(=O)[O-].[Na].
What is the InChIKey of CID 86738853?
The InChIKey is JKZKYQUHZYRRFC-UHFFFAOYSA-M. The full InChI is InChI=1S/C3H6O3S.Na/c1-2-3-7(4,5)6;/h2H,1,3H2,(H,4,5,6);/p-1.
What are the key properties of CID 86738853?
CID 86738853 has a molecular weight of 144.13 g/mol, XLogP of -0.66, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 86738853 is sourced from PubChem (CID 86738853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).