hydrogen sulfate;pyrrolizin-4-ium

C7H7NO4S — CID 172859410

IUPAChydrogen sulfate;pyrrolizin-4-ium
SMILESC1=CC2=CC=C[N+]2=C1.O=S(=O)([O-])O
InChIInChI=1S/C7H6N.H2O4S/c1-3-7-4-2-6-8(7)5-1;1-5(2,3)4/h1-6H;(H2,1,2,3,4)/q+1;/p-1
InChIKeyZDOYJABTDBIAOP-UHFFFAOYSA-M
MW201.20 g/mol
LogP0.06
Rot. Bonds

About hydrogen sulfate;pyrrolizin-4-ium

hydrogen sulfate;pyrrolizin-4-ium (PubChem CID 172859410) has the molecular formula C7H7NO4S and a molecular weight of 201.20 g/mol. Its IUPAC name is hydrogen sulfate;pyrrolizin-4-ium.

Molecular Properties

Compound Namehydrogen sulfate;pyrrolizin-4-ium
PubChem CID172859410
Molecular FormulaC7H7NO4S
Molecular Weight201.20 g/mol
Exact Mass201.01
IUPAC Namehydrogen sulfate;pyrrolizin-4-ium
SMILESC1=CC2=CC=C[N+]2=C1.O=S(=O)([O-])O
InChIInChI=1S/C7H6N.H2O4S/c1-3-7-4-2-6-8(7)5-1;1-5(2,3)4/h1-6H;(H2,1,2,3,4)/q+1;/p-1
InChIKeyZDOYJABTDBIAOP-UHFFFAOYSA-M
XLogP0.06
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.20
LogP ≤ 50.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of hydrogen sulfate;pyrrolizin-4-ium?
The IUPAC name of hydrogen sulfate;pyrrolizin-4-ium (CID 172859410) is hydrogen sulfate;pyrrolizin-4-ium.
What is the SMILES notation for hydrogen sulfate;pyrrolizin-4-ium?
The canonical SMILES for hydrogen sulfate;pyrrolizin-4-ium is C1=CC2=CC=C[N+]2=C1.O=S(=O)([O-])O.
What is the InChIKey of hydrogen sulfate;pyrrolizin-4-ium?
The InChIKey is ZDOYJABTDBIAOP-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H6N.H2O4S/c1-3-7-4-2-6-8(7)5-1;1-5(2,3)4/h1-6H;(H2,1,2,3,4)/q+1;/p-1.
What are the key properties of hydrogen sulfate;pyrrolizin-4-ium?
hydrogen sulfate;pyrrolizin-4-ium has a molecular weight of 201.20 g/mol, XLogP of 0.06, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hydrogen sulfate;pyrrolizin-4-ium is sourced from PubChem (CID 172859410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).