CID 87100927

CHNNaO4S — CID 87100927

IUPAC—
SMILESN#COS(=O)(=O)O.[Na]
InChIInChI=1S/CHNO4S.Na/c2-1-6-7(3,4)5;/h(H,3,4,5);
InChIKeyCPEFTTVTGAWMEM-UHFFFAOYSA-N
MW146.08 g/mol
LogP-1.09
Rot. Bonds1

About CID 87100927

CID 87100927 (PubChem CID 87100927) has the molecular formula CHNNaO4S and a molecular weight of 146.08 g/mol.

Molecular Properties

Compound NameCID 87100927
PubChem CID87100927
Molecular FormulaCHNNaO4S
Molecular Weight146.08 g/mol
Exact Mass145.95
IUPAC Name—
SMILESN#COS(=O)(=O)O.[Na]
InChIInChI=1S/CHNO4S.Na/c2-1-6-7(3,4)5;/h(H,3,4,5);
InChIKeyCPEFTTVTGAWMEM-UHFFFAOYSA-N
XLogP-1.09
TPSA87.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.08
LogP ≤ 5-1.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

sulfo cyanate;zinc
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methyl hydrogen sulfate;oxalonitrile
CID 161128067
acetonitrile;bis(N,N-dimethylmethanamine);sulfo hydrogen sulfate
CID 174669975
bis(scandium);sulfuric acid;octahydrate
CID 86222721
acetonitrile;azane;sulfooxy hydrogen sulfate
CID 174690756
potassium;cyano sulfate;gold(1+)
CID 172679776
oxalonitrile;sulfane;sulfuric acid
CID 174830241
bis(acetonitrile);sulfuric acid
CID 174658291
hydrogen peroxide;hydroxy hydrogen sulfate;hydrate
CID 158756435
sulfuric acid;tridecahydrate
CID 71366893
1,1,2,2,2-pentasulfooxyethyl hydrogen sulfate
CID 118489560
sulfooxy hydrogen sulfate
CID 24413

Frequently Asked Questions

What is the IUPAC name of CID 87100927?
The IUPAC name of CID 87100927 (CID 87100927) is not available.
What is the SMILES notation for CID 87100927?
The canonical SMILES for CID 87100927 is N#COS(=O)(=O)O.[Na].
What is the InChIKey of CID 87100927?
The InChIKey is CPEFTTVTGAWMEM-UHFFFAOYSA-N. The full InChI is InChI=1S/CHNO4S.Na/c2-1-6-7(3,4)5;/h(H,3,4,5);.
What are the key properties of CID 87100927?
CID 87100927 has a molecular weight of 146.08 g/mol, XLogP of -1.09, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87100927 is sourced from PubChem (CID 87100927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).