acetonitrile;azane;sulfooxy hydrogen sulfate

C2H11N3O8S2 — CID 174690756

IUPACacetonitrile;azane;sulfooxy hydrogen sulfate
SMILESCC#N.N.N.O=S(=O)(O)OOS(=O)(=O)O
InChIInChI=1S/C2H3N.2H3N.H2O8S2/c1-2-3;;;1-9(2,3)7-8-10(4,5)6/h1H3;2*1H3;(H,1,2,3)(H,4,5,6)
InChIKeyIWTFDFJPPYUUBA-UHFFFAOYSA-N
MW269.26 g/mol
LogP-0.61
Rot. Bonds3

About acetonitrile;azane;sulfooxy hydrogen sulfate

acetonitrile;azane;sulfooxy hydrogen sulfate (PubChem CID 174690756) has the molecular formula C2H11N3O8S2 and a molecular weight of 269.26 g/mol. Its IUPAC name is acetonitrile;azane;sulfooxy hydrogen sulfate.

Molecular Properties

Compound Nameacetonitrile;azane;sulfooxy hydrogen sulfate
PubChem CID174690756
Molecular FormulaC2H11N3O8S2
Molecular Weight269.26 g/mol
Exact Mass269.00
IUPAC Nameacetonitrile;azane;sulfooxy hydrogen sulfate
SMILESCC#N.N.N.O=S(=O)(O)OOS(=O)(=O)O
InChIInChI=1S/C2H3N.2H3N.H2O8S2/c1-2-3;;;1-9(2,3)7-8-10(4,5)6/h1H3;2*1H3;(H,1,2,3)(H,4,5,6)
InChIKeyIWTFDFJPPYUUBA-UHFFFAOYSA-N
XLogP-0.61
TPSA220.99 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 5-0.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

bis(acetonitrile);sulfuric acid
CID 174658291
azane;sulfooxy hydrogen sulfate;hydrochloride
CID 173178909
sulfooxy hydrogen sulfate
CID 24413
sulfooxy hydrogen sulfate;hydrobromide
CID 172791848
acetonitrile;bis(N,N-dimethylmethanamine);sulfo hydrogen sulfate
CID 174669975
acetonitrile;sulfamic acid
CID 157342367
sodium;sulfooxy hydrogen sulfate;hydroxide
CID 159457891
potassium;hydride;sulfooxy hydrogen sulfate
CID 175284935
methyl hydrogen sulfate;oxalonitrile
CID 161128067
azane;phosphoric acid;sulfooxy hydrogen sulfate
CID 175303783
azane;sulfooxy hydrogen sulfate;thiourea
CID 175196576
bis(1,1-diethylhydrazine);sulfooxy hydrogen sulfate
CID 173365079

Frequently Asked Questions

What is the IUPAC name of acetonitrile;azane;sulfooxy hydrogen sulfate?
The IUPAC name of acetonitrile;azane;sulfooxy hydrogen sulfate (CID 174690756) is acetonitrile;azane;sulfooxy hydrogen sulfate.
What is the SMILES notation for acetonitrile;azane;sulfooxy hydrogen sulfate?
The canonical SMILES for acetonitrile;azane;sulfooxy hydrogen sulfate is CC#N.N.N.O=S(=O)(O)OOS(=O)(=O)O.
What is the InChIKey of acetonitrile;azane;sulfooxy hydrogen sulfate?
The InChIKey is IWTFDFJPPYUUBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H3N.2H3N.H2O8S2/c1-2-3;;;1-9(2,3)7-8-10(4,5)6/h1H3;2*1H3;(H,1,2,3)(H,4,5,6).
What are the key properties of acetonitrile;azane;sulfooxy hydrogen sulfate?
acetonitrile;azane;sulfooxy hydrogen sulfate has a molecular weight of 269.26 g/mol, XLogP of -0.61, 3 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;azane;sulfooxy hydrogen sulfate is sourced from PubChem (CID 174690756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).