(3-azido-2,2-dinitropropyl) sulfate

C3H4N5O8S- — CID 58581837

IUPAC(3-azido-2,2-dinitropropyl) sulfate
SMILES[N-]=[N+]=NCC(COS(=O)(=O)[O-])([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C3H5N5O8S/c4-6-5-1-3(7(9)10,8(11)12)2-16-17(13,14)15/h1-2H2,(H,13,14,15)/p-1
InChIKeyYOJHPCSZXVVBOM-UHFFFAOYSA-M
MW270.16 g/mol
LogP-0.98
Rot. Bonds7

About (3-azido-2,2-dinitropropyl) sulfate

(3-azido-2,2-dinitropropyl) sulfate (PubChem CID 58581837) has the molecular formula C3H4N5O8S- and a molecular weight of 270.16 g/mol. Its IUPAC name is (3-azido-2,2-dinitropropyl) sulfate.

Molecular Properties

Compound Name(3-azido-2,2-dinitropropyl) sulfate
PubChem CID58581837
Molecular FormulaC3H4N5O8S-
Molecular Weight270.16 g/mol
Exact Mass269.98
IUPAC Name(3-azido-2,2-dinitropropyl) sulfate
SMILES[N-]=[N+]=NCC(COS(=O)(=O)[O-])([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C3H5N5O8S/c4-6-5-1-3(7(9)10,8(11)12)2-16-17(13,14)15/h1-2H2,(H,13,14,15)/p-1
InChIKeyYOJHPCSZXVVBOM-UHFFFAOYSA-M
XLogP-0.98
TPSA201.47 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.16
LogP ≤ 5-0.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-azido-2,2-dinitropropyl) sulfate?
The IUPAC name of (3-azido-2,2-dinitropropyl) sulfate (CID 58581837) is (3-azido-2,2-dinitropropyl) sulfate.
What is the SMILES notation for (3-azido-2,2-dinitropropyl) sulfate?
The canonical SMILES for (3-azido-2,2-dinitropropyl) sulfate is [N-]=[N+]=NCC(COS(=O)(=O)[O-])([N+](=O)[O-])[N+](=O)[O-].
What is the InChIKey of (3-azido-2,2-dinitropropyl) sulfate?
The InChIKey is YOJHPCSZXVVBOM-UHFFFAOYSA-M. The full InChI is InChI=1S/C3H5N5O8S/c4-6-5-1-3(7(9)10,8(11)12)2-16-17(13,14)15/h1-2H2,(H,13,14,15)/p-1.
What are the key properties of (3-azido-2,2-dinitropropyl) sulfate?
(3-azido-2,2-dinitropropyl) sulfate has a molecular weight of 270.16 g/mol, XLogP of -0.98, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3-azido-2,2-dinitropropyl) sulfate is sourced from PubChem (CID 58581837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).