sodium;hydride;(4-isothiocyanatophenyl) dihydrogen phosphate

C7H7NNaO4PS — CID 173115689

IUPACsodium;hydride;(4-isothiocyanatophenyl) dihydrogen phosphate
SMILESO=P(O)(O)Oc1ccc(N=C=S)cc1.[H-].[Na+]
InChIInChI=1S/C7H6NO4PS.Na.H/c9-13(10,11)12-7-3-1-6(2-4-7)8-5-14;;/h1-4H,(H2,9,10,11);;/q;+1;-1
InChIKeyXRQHUEMTDALHDA-UHFFFAOYSA-N
MW255.17 g/mol
LogP-0.99
Rot. Bonds3

About sodium;hydride;(4-isothiocyanatophenyl) dihydrogen phosphate

sodium;hydride;(4-isothiocyanatophenyl) dihydrogen phosphate (PubChem CID 173115689) has the molecular formula C7H7NNaO4PS and a molecular weight of 255.17 g/mol. Its IUPAC name is sodium;hydride;(4-isothiocyanatophenyl) dihydrogen phosphate.

Molecular Properties

Compound Namesodium;hydride;(4-isothiocyanatophenyl) dihydrogen phosphate
PubChem CID173115689
Molecular FormulaC7H7NNaO4PS
Molecular Weight255.17 g/mol
Exact Mass254.97
IUPAC Namesodium;hydride;(4-isothiocyanatophenyl) dihydrogen phosphate
SMILESO=P(O)(O)Oc1ccc(N=C=S)cc1.[H-].[Na+]
InChIInChI=1S/C7H6NO4PS.Na.H/c9-13(10,11)12-7-3-1-6(2-4-7)8-5-14;;/h1-4H,(H2,9,10,11);;/q;+1;-1
InChIKeyXRQHUEMTDALHDA-UHFFFAOYSA-N
XLogP-0.99
TPSA79.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.17
LogP ≤ 5-0.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium;hydride;(4-isothiocyanatophenyl) dihydrogen phosphate?
The IUPAC name of sodium;hydride;(4-isothiocyanatophenyl) dihydrogen phosphate (CID 173115689) is sodium;hydride;(4-isothiocyanatophenyl) dihydrogen phosphate.
What is the SMILES notation for sodium;hydride;(4-isothiocyanatophenyl) dihydrogen phosphate?
The canonical SMILES for sodium;hydride;(4-isothiocyanatophenyl) dihydrogen phosphate is O=P(O)(O)Oc1ccc(N=C=S)cc1.[H-].[Na+].
What is the InChIKey of sodium;hydride;(4-isothiocyanatophenyl) dihydrogen phosphate?
The InChIKey is XRQHUEMTDALHDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6NO4PS.Na.H/c9-13(10,11)12-7-3-1-6(2-4-7)8-5-14;;/h1-4H,(H2,9,10,11);;/q;+1;-1.
What are the key properties of sodium;hydride;(4-isothiocyanatophenyl) dihydrogen phosphate?
sodium;hydride;(4-isothiocyanatophenyl) dihydrogen phosphate has a molecular weight of 255.17 g/mol, XLogP of -0.99, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;hydride;(4-isothiocyanatophenyl) dihydrogen phosphate is sourced from PubChem (CID 173115689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).