propylamino hydrogen sulfate

C3H9NO4S — CID 141109022

IUPACpropylamino hydrogen sulfate
SMILESCCCNOS(=O)(=O)O
InChIInChI=1S/C3H9NO4S/c1-2-3-4-8-9(5,6)7/h4H,2-3H2,1H3,(H,5,6,7)
InChIKeyYSKBYMTZZUEPCE-UHFFFAOYSA-N
MW155.17 g/mol
LogP-0.28
Rot. Bonds4

About propylamino hydrogen sulfate

propylamino hydrogen sulfate (PubChem CID 141109022) has the molecular formula C3H9NO4S and a molecular weight of 155.17 g/mol. Its IUPAC name is propylamino hydrogen sulfate.

Molecular Properties

Compound Namepropylamino hydrogen sulfate
PubChem CID141109022
Molecular FormulaC3H9NO4S
Molecular Weight155.17 g/mol
Exact Mass155.03
IUPAC Namepropylamino hydrogen sulfate
SMILESCCCNOS(=O)(=O)O
InChIInChI=1S/C3H9NO4S/c1-2-3-4-8-9(5,6)7/h4H,2-3H2,1H3,(H,5,6,7)
InChIKeyYSKBYMTZZUEPCE-UHFFFAOYSA-N
XLogP-0.28
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.17
LogP ≤ 5-0.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propylamino hydrogen sulfate?
The IUPAC name of propylamino hydrogen sulfate (CID 141109022) is propylamino hydrogen sulfate.
What is the SMILES notation for propylamino hydrogen sulfate?
The canonical SMILES for propylamino hydrogen sulfate is CCCNOS(=O)(=O)O.
What is the InChIKey of propylamino hydrogen sulfate?
The InChIKey is YSKBYMTZZUEPCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H9NO4S/c1-2-3-4-8-9(5,6)7/h4H,2-3H2,1H3,(H,5,6,7).
What are the key properties of propylamino hydrogen sulfate?
propylamino hydrogen sulfate has a molecular weight of 155.17 g/mol, XLogP of -0.28, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propylamino hydrogen sulfate is sourced from PubChem (CID 141109022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).