acetonitrile;sulfuric acid

C2H5NO4S — CID 22284053

IUPACacetonitrile;sulfuric acid
SMILESCC#N.O=S(=O)(O)O
InChIInChI=1S/C2H3N.H2O4S/c1-2-3;1-5(2,3)4/h1H3;(H2,1,2,3,4)
InChIKeyQQIJAZAJFULXMZ-UHFFFAOYSA-N
MW139.13 g/mol
LogP-0.12
Rot. Bonds

About acetonitrile;sulfuric acid

acetonitrile;sulfuric acid (PubChem CID 22284053) has the molecular formula C2H5NO4S and a molecular weight of 139.13 g/mol. Its IUPAC name is acetonitrile;sulfuric acid.

Molecular Properties

Compound Nameacetonitrile;sulfuric acid
PubChem CID22284053
Molecular FormulaC2H5NO4S
Molecular Weight139.13 g/mol
Exact Mass138.99
IUPAC Nameacetonitrile;sulfuric acid
SMILESCC#N.O=S(=O)(O)O
InChIInChI=1S/C2H3N.H2O4S/c1-2-3;1-5(2,3)4/h1H3;(H2,1,2,3,4)
InChIKeyQQIJAZAJFULXMZ-UHFFFAOYSA-N
XLogP-0.12
TPSA98.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.13
LogP ≤ 5-0.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze acetonitrile;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 acetonitrile;sulfuric acid?
The IUPAC name of acetonitrile;sulfuric acid (CID 22284053) is acetonitrile;sulfuric acid.
What is the SMILES notation for acetonitrile;sulfuric acid?
The canonical SMILES for acetonitrile;sulfuric acid is CC#N.O=S(=O)(O)O.
What is the InChIKey of acetonitrile;sulfuric acid?
The InChIKey is QQIJAZAJFULXMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H3N.H2O4S/c1-2-3;1-5(2,3)4/h1H3;(H2,1,2,3,4).
What are the key properties of acetonitrile;sulfuric acid?
acetonitrile;sulfuric acid has a molecular weight of 139.13 g/mol, XLogP of -0.12, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;sulfuric acid is sourced from PubChem (CID 22284053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).