oxo(disulfooxy)phosphanium;pyrrolizin-4-ium

C7H8NO9PS2+2 — CID 175108683

IUPACoxo(disulfooxy)phosphanium;pyrrolizin-4-ium
SMILESC1=CC2=CC=C[N+]2=C1.O=[P+](OS(=O)(=O)O)OS(=O)(=O)O
InChIInChI=1S/C7H6N.HO9PS2/c1-3-7-4-2-6-8(7)5-1;1-10(8-11(2,3)4)9-12(5,6)7/h1-6H;(H-,2,3,4,5,6,7)/q+1;/p+1
InChIKeyLKYXMABHGPAMCT-UHFFFAOYSA-O
MW345.25 g/mol
LogP0.33
Rot. Bonds4

About oxo(disulfooxy)phosphanium;pyrrolizin-4-ium

oxo(disulfooxy)phosphanium;pyrrolizin-4-ium (PubChem CID 175108683) has the molecular formula C7H8NO9PS2+2 and a molecular weight of 345.25 g/mol. Its IUPAC name is oxo(disulfooxy)phosphanium;pyrrolizin-4-ium.

Molecular Properties

Compound Nameoxo(disulfooxy)phosphanium;pyrrolizin-4-ium
PubChem CID175108683
Molecular FormulaC7H8NO9PS2+2
Molecular Weight345.25 g/mol
Exact Mass344.94
IUPAC Nameoxo(disulfooxy)phosphanium;pyrrolizin-4-ium
SMILESC1=CC2=CC=C[N+]2=C1.O=[P+](OS(=O)(=O)O)OS(=O)(=O)O
InChIInChI=1S/C7H6N.HO9PS2/c1-3-7-4-2-6-8(7)5-1;1-10(8-11(2,3)4)9-12(5,6)7/h1-6H;(H-,2,3,4,5,6,7)/q+1;/p+1
InChIKeyLKYXMABHGPAMCT-UHFFFAOYSA-O
XLogP0.33
TPSA147.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.25
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of oxo(disulfooxy)phosphanium;pyrrolizin-4-ium?
The IUPAC name of oxo(disulfooxy)phosphanium;pyrrolizin-4-ium (CID 175108683) is oxo(disulfooxy)phosphanium;pyrrolizin-4-ium.
What is the SMILES notation for oxo(disulfooxy)phosphanium;pyrrolizin-4-ium?
The canonical SMILES for oxo(disulfooxy)phosphanium;pyrrolizin-4-ium is C1=CC2=CC=C[N+]2=C1.O=[P+](OS(=O)(=O)O)OS(=O)(=O)O.
What is the InChIKey of oxo(disulfooxy)phosphanium;pyrrolizin-4-ium?
The InChIKey is LKYXMABHGPAMCT-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H6N.HO9PS2/c1-3-7-4-2-6-8(7)5-1;1-10(8-11(2,3)4)9-12(5,6)7/h1-6H;(H-,2,3,4,5,6,7)/q+1;/p+1.
What are the key properties of oxo(disulfooxy)phosphanium;pyrrolizin-4-ium?
oxo(disulfooxy)phosphanium;pyrrolizin-4-ium has a molecular weight of 345.25 g/mol, XLogP of 0.33, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for oxo(disulfooxy)phosphanium;pyrrolizin-4-ium is sourced from PubChem (CID 175108683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).