sodium dicyano(iodo)methanesulfonate

C3IN2NaO3S — CID 118510540

IUPACsodium dicyano(iodo)methanesulfonate
SMILESN#CC(I)(C#N)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C3HIN2O3S.Na/c4-3(1-5,2-6)10(7,8)9;/h(H,7,8,9);/q;+1/p-1
InChIKeyCJSMFASMWSFFMC-UHFFFAOYSA-M
MW294.01 g/mol
LogP-3.29
Rot. Bonds1

About sodium dicyano(iodo)methanesulfonate

sodium dicyano(iodo)methanesulfonate (PubChem CID 118510540) has the molecular formula C3IN2NaO3S and a molecular weight of 294.01 g/mol. Its IUPAC name is sodium dicyano(iodo)methanesulfonate.

Molecular Properties

Compound Namesodium dicyano(iodo)methanesulfonate
PubChem CID118510540
Molecular FormulaC3IN2NaO3S
Molecular Weight294.01 g/mol
Exact Mass293.86
IUPAC Namesodium dicyano(iodo)methanesulfonate
SMILESN#CC(I)(C#N)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C3HIN2O3S.Na/c4-3(1-5,2-6)10(7,8)9;/h(H,7,8,9);/q;+1/p-1
InChIKeyCJSMFASMWSFFMC-UHFFFAOYSA-M
XLogP-3.29
TPSA104.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.01
LogP ≤ 5-3.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze sodium dicyano(iodo)methanesulfonate 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 sodium dicyano(iodo)methanesulfonate?
The IUPAC name of sodium dicyano(iodo)methanesulfonate (CID 118510540) is sodium dicyano(iodo)methanesulfonate.
What is the SMILES notation for sodium dicyano(iodo)methanesulfonate?
The canonical SMILES for sodium dicyano(iodo)methanesulfonate is N#CC(I)(C#N)S(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium dicyano(iodo)methanesulfonate?
The InChIKey is CJSMFASMWSFFMC-UHFFFAOYSA-M. The full InChI is InChI=1S/C3HIN2O3S.Na/c4-3(1-5,2-6)10(7,8)9;/h(H,7,8,9);/q;+1/p-1.
What are the key properties of sodium dicyano(iodo)methanesulfonate?
sodium dicyano(iodo)methanesulfonate has a molecular weight of 294.01 g/mol, XLogP of -3.29, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium dicyano(iodo)methanesulfonate is sourced from PubChem (CID 118510540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).