methyl hydrogen sulfate;oxalonitrile

C3H4N2O4S — CID 161128067

IUPACmethyl hydrogen sulfate;oxalonitrile
SMILESCOS(=O)(=O)O.N#CC#N
InChIInChI=1S/C2N2.CH4O4S/c3-1-2-4;1-5-6(2,3)4/h;1H3,(H,2,3,4)
InChIKeyULUWDIUANNKKLH-UHFFFAOYSA-N
MW164.14 g/mol
LogP-0.53
Rot. Bonds1

About methyl hydrogen sulfate;oxalonitrile

methyl hydrogen sulfate;oxalonitrile (PubChem CID 161128067) has the molecular formula C3H4N2O4S and a molecular weight of 164.14 g/mol. Its IUPAC name is methyl hydrogen sulfate;oxalonitrile.

Molecular Properties

Compound Namemethyl hydrogen sulfate;oxalonitrile
PubChem CID161128067
Molecular FormulaC3H4N2O4S
Molecular Weight164.14 g/mol
Exact Mass163.99
IUPAC Namemethyl hydrogen sulfate;oxalonitrile
SMILESCOS(=O)(=O)O.N#CC#N
InChIInChI=1S/C2N2.CH4O4S/c3-1-2-4;1-5-6(2,3)4/h;1H3,(H,2,3,4)
InChIKeyULUWDIUANNKKLH-UHFFFAOYSA-N
XLogP-0.53
TPSA111.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.14
LogP ≤ 5-0.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl hydrogen sulfate;oxalonitrile?
The IUPAC name of methyl hydrogen sulfate;oxalonitrile (CID 161128067) is methyl hydrogen sulfate;oxalonitrile.
What is the SMILES notation for methyl hydrogen sulfate;oxalonitrile?
The canonical SMILES for methyl hydrogen sulfate;oxalonitrile is COS(=O)(=O)O.N#CC#N.
What is the InChIKey of methyl hydrogen sulfate;oxalonitrile?
The InChIKey is ULUWDIUANNKKLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C2N2.CH4O4S/c3-1-2-4;1-5-6(2,3)4/h;1H3,(H,2,3,4).
What are the key properties of methyl hydrogen sulfate;oxalonitrile?
methyl hydrogen sulfate;oxalonitrile has a molecular weight of 164.14 g/mol, XLogP of -0.53, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl hydrogen sulfate;oxalonitrile is sourced from PubChem (CID 161128067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).