pyrrolizin-4-ium;sulfinatooxysulfonyl sulfate

C7H6NO9S3- — CID 175102481

IUPACpyrrolizin-4-ium;sulfinatooxysulfonyl sulfate
SMILESC1=CC2=CC=C[N+]2=C1.O=S([O-])OS(=O)(=O)OS(=O)(=O)[O-]
InChIInChI=1S/C7H6N.H2O9S3/c1-3-7-4-2-6-8(7)5-1;1-10(2)8-12(6,7)9-11(3,4)5/h1-6H;(H,1,2)(H,3,4,5)/q+1;/p-2
InChIKeyBOBTYRUEHPZOHR-UHFFFAOYSA-L
MW344.32 g/mol
LogP-1.43
Rot. Bonds4

About pyrrolizin-4-ium;sulfinatooxysulfonyl sulfate

pyrrolizin-4-ium;sulfinatooxysulfonyl sulfate (PubChem CID 175102481) has the molecular formula C7H6NO9S3- and a molecular weight of 344.32 g/mol. Its IUPAC name is pyrrolizin-4-ium;sulfinatooxysulfonyl sulfate.

Molecular Properties

Compound Namepyrrolizin-4-ium;sulfinatooxysulfonyl sulfate
PubChem CID175102481
Molecular FormulaC7H6NO9S3-
Molecular Weight344.32 g/mol
Exact Mass343.92
IUPAC Namepyrrolizin-4-ium;sulfinatooxysulfonyl sulfate
SMILESC1=CC2=CC=C[N+]2=C1.O=S([O-])OS(=O)(=O)OS(=O)(=O)[O-]
InChIInChI=1S/C7H6N.H2O9S3/c1-3-7-4-2-6-8(7)5-1;1-10(2)8-12(6,7)9-11(3,4)5/h1-6H;(H,1,2)(H,3,4,5)/q+1;/p-2
InChIKeyBOBTYRUEHPZOHR-UHFFFAOYSA-L
XLogP-1.43
TPSA152.94 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.32
LogP ≤ 5-1.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

Analyze pyrrolizin-4-ium;sulfinatooxysulfonyl sulfate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Pyrrolizin-4-ium perchlorate
CID 88691155
Hydrogen sulfate;pyrrolizin-4-ium
CID 172859410
Oxo(disulfooxy)phosphanium;pyrrolizin-4-ium
CID 175108683

Frequently Asked Questions

What is the IUPAC name of pyrrolizin-4-ium;sulfinatooxysulfonyl sulfate?
The IUPAC name of pyrrolizin-4-ium;sulfinatooxysulfonyl sulfate (CID 175102481) is pyrrolizin-4-ium;sulfinatooxysulfonyl sulfate.
What is the SMILES notation for pyrrolizin-4-ium;sulfinatooxysulfonyl sulfate?
The canonical SMILES for pyrrolizin-4-ium;sulfinatooxysulfonyl sulfate is C1=CC2=CC=C[N+]2=C1.O=S([O-])OS(=O)(=O)OS(=O)(=O)[O-].
What is the InChIKey of pyrrolizin-4-ium;sulfinatooxysulfonyl sulfate?
The InChIKey is BOBTYRUEHPZOHR-UHFFFAOYSA-L. The full InChI is InChI=1S/C7H6N.H2O9S3/c1-3-7-4-2-6-8(7)5-1;1-10(2)8-12(6,7)9-11(3,4)5/h1-6H;(H,1,2)(H,3,4,5)/q+1;/p-2.
What are the key properties of pyrrolizin-4-ium;sulfinatooxysulfonyl sulfate?
pyrrolizin-4-ium;sulfinatooxysulfonyl sulfate has a molecular weight of 344.32 g/mol, XLogP of -1.43, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for pyrrolizin-4-ium;sulfinatooxysulfonyl sulfate is sourced from PubChem (CID 175102481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).