azane;phosphoric acid;sulfooxy hydrogen sulfate

H14N3O12PS2 — CID 175303783

IUPACazane;phosphoric acid;sulfooxy hydrogen sulfate
SMILESN.N.N.O=P(O)(O)O.O=S(=O)(O)OOS(=O)(=O)O
InChIInChI=1S/3H3N.H2O8S2.H3O4P/c;;;1-9(2,3)7-8-10(4,5)6;1-5(2,3)4/h3*1H3;(H,1,2,3)(H,4,5,6);(H3,1,2,3,4)
InChIKeyXCXHTKMBOLXZQE-UHFFFAOYSA-N
MW343.23 g/mol
LogP-1.90
Rot. Bonds3

About azane;phosphoric acid;sulfooxy hydrogen sulfate

azane;phosphoric acid;sulfooxy hydrogen sulfate (PubChem CID 175303783) has the molecular formula H14N3O12PS2 and a molecular weight of 343.23 g/mol. Its IUPAC name is azane;phosphoric acid;sulfooxy hydrogen sulfate.

Molecular Properties

Compound Nameazane;phosphoric acid;sulfooxy hydrogen sulfate
PubChem CID175303783
Molecular FormulaH14N3O12PS2
Molecular Weight343.23 g/mol
Exact Mass342.98
IUPAC Nameazane;phosphoric acid;sulfooxy hydrogen sulfate
SMILESN.N.N.O=P(O)(O)O.O=S(=O)(O)OOS(=O)(=O)O
InChIInChI=1S/3H3N.H2O8S2.H3O4P/c;;;1-9(2,3)7-8-10(4,5)6;1-5(2,3)4/h3*1H3;(H,1,2,3)(H,4,5,6);(H3,1,2,3,4)
InChIKeyXCXHTKMBOLXZQE-UHFFFAOYSA-N
XLogP-1.90
TPSA309.96 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.23
LogP ≤ 5-1.90
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

azane;sulfooxy hydrogen sulfate;hydrochloride
CID 173178909
sulfooxy hydrogen sulfate
CID 24413
azane;phosphoric acid;sulfuric acid
CID 173395945
sulfooxy hydrogen sulfate;hydrobromide
CID 172791848
sulfooxy dihydrogen phosphate
CID 20982148
sodium;sulfooxy hydrogen sulfate;hydroxide
CID 159457891
potassium;hydride;sulfooxy hydrogen sulfate
CID 175284935
azane;sulfooxy hydrogen sulfate;thiourea
CID 175196576
azane;sulfo dihydrogen phosphate
CID 173203542
sodium;azane;hydrogen sulfate;phosphoric acid
CID 174408552
potassium;sodium;azane;hydride;phosphoric acid;sulfuric acid
CID 173414415
hydrogen sulfate;iron(3+);sulfooxy hydrogen sulfate
CID 19609642

Frequently Asked Questions

What is the IUPAC name of azane;phosphoric acid;sulfooxy hydrogen sulfate?
The IUPAC name of azane;phosphoric acid;sulfooxy hydrogen sulfate (CID 175303783) is azane;phosphoric acid;sulfooxy hydrogen sulfate.
What is the SMILES notation for azane;phosphoric acid;sulfooxy hydrogen sulfate?
The canonical SMILES for azane;phosphoric acid;sulfooxy hydrogen sulfate is N.N.N.O=P(O)(O)O.O=S(=O)(O)OOS(=O)(=O)O.
What is the InChIKey of azane;phosphoric acid;sulfooxy hydrogen sulfate?
The InChIKey is XCXHTKMBOLXZQE-UHFFFAOYSA-N. The full InChI is InChI=1S/3H3N.H2O8S2.H3O4P/c;;;1-9(2,3)7-8-10(4,5)6;1-5(2,3)4/h3*1H3;(H,1,2,3)(H,4,5,6);(H3,1,2,3,4).
What are the key properties of azane;phosphoric acid;sulfooxy hydrogen sulfate?
azane;phosphoric acid;sulfooxy hydrogen sulfate has a molecular weight of 343.23 g/mol, XLogP of -1.90, 3 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for azane;phosphoric acid;sulfooxy hydrogen sulfate is sourced from PubChem (CID 175303783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).