(2-formylphenyl) cyanate;sulfuric acid

C8H7NO6S — CID 162321679

IUPAC(2-formylphenyl) cyanate;sulfuric acid
SMILESN#COc1ccccc1C=O.O=S(=O)(O)O
InChIInChI=1S/C8H5NO2.H2O4S/c9-6-11-8-4-2-1-3-7(8)5-10;1-5(2,3)4/h1-5H;(H2,1,2,3,4)
InChIKeyHZJGOGUHOSGDHL-UHFFFAOYSA-N
MW245.21 g/mol
LogP0.71
Rot. Bonds2

About (2-formylphenyl) cyanate;sulfuric acid

(2-formylphenyl) cyanate;sulfuric acid (PubChem CID 162321679) has the molecular formula C8H7NO6S and a molecular weight of 245.21 g/mol. Its IUPAC name is (2-formylphenyl) cyanate;sulfuric acid.

Molecular Properties

Compound Name(2-formylphenyl) cyanate;sulfuric acid
PubChem CID162321679
Molecular FormulaC8H7NO6S
Molecular Weight245.21 g/mol
Exact Mass245.00
IUPAC Name(2-formylphenyl) cyanate;sulfuric acid
SMILESN#COc1ccccc1C=O.O=S(=O)(O)O
InChIInChI=1S/C8H5NO2.H2O4S/c9-6-11-8-4-2-1-3-7(8)5-10;1-5(2,3)4/h1-5H;(H2,1,2,3,4)
InChIKeyHZJGOGUHOSGDHL-UHFFFAOYSA-N
XLogP0.71
TPSA124.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.21
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2-formylphenyl) cyanate;sulfuric acid 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 (2-formylphenyl) cyanate;sulfuric acid?
The IUPAC name of (2-formylphenyl) cyanate;sulfuric acid (CID 162321679) is (2-formylphenyl) cyanate;sulfuric acid.
What is the SMILES notation for (2-formylphenyl) cyanate;sulfuric acid?
The canonical SMILES for (2-formylphenyl) cyanate;sulfuric acid is N#COc1ccccc1C=O.O=S(=O)(O)O.
What is the InChIKey of (2-formylphenyl) cyanate;sulfuric acid?
The InChIKey is HZJGOGUHOSGDHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5NO2.H2O4S/c9-6-11-8-4-2-1-3-7(8)5-10;1-5(2,3)4/h1-5H;(H2,1,2,3,4).
What are the key properties of (2-formylphenyl) cyanate;sulfuric acid?
(2-formylphenyl) cyanate;sulfuric acid has a molecular weight of 245.21 g/mol, XLogP of 0.71, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-formylphenyl) cyanate;sulfuric acid is sourced from PubChem (CID 162321679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).