phenylsulfanylazanium;phosphate

C18H24N3O4PS3 — CID 159130947

IUPACphenylsulfanylazanium;phosphate
SMILESO=P([O-])([O-])[O-].[NH3+]Sc1ccccc1.[NH3+]Sc1ccccc1.[NH3+]Sc1ccccc1
InChIInChI=1S/3C6H7NS.H3O4P/c3*7-8-6-4-2-1-3-5-6;1-5(2,3)4/h3*1-5H,7H2;(H3,1,2,3,4)
InChIKeyIKVHMONIFRVJHQ-UHFFFAOYSA-N
MW473.58 g/mol
LogP-0.02
Rot. Bonds3

About phenylsulfanylazanium;phosphate

phenylsulfanylazanium;phosphate (PubChem CID 159130947) has the molecular formula C18H24N3O4PS3 and a molecular weight of 473.58 g/mol. Its IUPAC name is phenylsulfanylazanium;phosphate.

Molecular Properties

Compound Namephenylsulfanylazanium;phosphate
PubChem CID159130947
Molecular FormulaC18H24N3O4PS3
Molecular Weight473.58 g/mol
Exact Mass473.07
IUPAC Namephenylsulfanylazanium;phosphate
SMILESO=P([O-])([O-])[O-].[NH3+]Sc1ccccc1.[NH3+]Sc1ccccc1.[NH3+]Sc1ccccc1
InChIInChI=1S/3C6H7NS.H3O4P/c3*7-8-6-4-2-1-3-5-6;1-5(2,3)4/h3*1-5H,7H2;(H3,1,2,3,4)
InChIKeyIKVHMONIFRVJHQ-UHFFFAOYSA-N
XLogP-0.02
TPSA169.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.58
LogP ≤ 5-0.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of phenylsulfanylazanium;phosphate?
The IUPAC name of phenylsulfanylazanium;phosphate (CID 159130947) is phenylsulfanylazanium;phosphate.
What is the SMILES notation for phenylsulfanylazanium;phosphate?
The canonical SMILES for phenylsulfanylazanium;phosphate is O=P([O-])([O-])[O-].[NH3+]Sc1ccccc1.[NH3+]Sc1ccccc1.[NH3+]Sc1ccccc1.
What is the InChIKey of phenylsulfanylazanium;phosphate?
The InChIKey is IKVHMONIFRVJHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/3C6H7NS.H3O4P/c3*7-8-6-4-2-1-3-5-6;1-5(2,3)4/h3*1-5H,7H2;(H3,1,2,3,4).
What are the key properties of phenylsulfanylazanium;phosphate?
phenylsulfanylazanium;phosphate has a molecular weight of 473.58 g/mol, XLogP of -0.02, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for phenylsulfanylazanium;phosphate is sourced from PubChem (CID 159130947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).