sodium bis(4-nitrophenyl) phosphate

C12H8N2NaO8P — CID 3014253

IUPACsodium bis(4-nitrophenyl) phosphate
SMILESO=[N+]([O-])c1ccc(OP(=O)([O-])Oc2ccc([N+](=O)[O-])cc2)cc1.[Na+]
InChIInChI=1S/C12H9N2O8P.Na/c15-13(16)9-1-5-11(6-2-9)21-23(19,20)22-12-7-3-10(4-8-12)14(17)18;/h1-8H,(H,19,20);/q;+1/p-1
InChIKeyDELHRHCJGSTQNU-UHFFFAOYSA-M
MW362.17 g/mol
LogP-0.57
Rot. Bonds6

About sodium bis(4-nitrophenyl) phosphate

sodium bis(4-nitrophenyl) phosphate (PubChem CID 3014253) has the molecular formula C12H8N2NaO8P and a molecular weight of 362.17 g/mol. Its IUPAC name is sodium bis(4-nitrophenyl) phosphate.

Molecular Properties

Compound Namesodium bis(4-nitrophenyl) phosphate
PubChem CID3014253
Molecular FormulaC12H8N2NaO8P
Molecular Weight362.17 g/mol
Exact Mass361.99
IUPAC Namesodium bis(4-nitrophenyl) phosphate
SMILESO=[N+]([O-])c1ccc(OP(=O)([O-])Oc2ccc([N+](=O)[O-])cc2)cc1.[Na+]
InChIInChI=1S/C12H9N2O8P.Na/c15-13(16)9-1-5-11(6-2-9)21-23(19,20)22-12-7-3-10(4-8-12)14(17)18;/h1-8H,(H,19,20);/q;+1/p-1
InChIKeyDELHRHCJGSTQNU-UHFFFAOYSA-M
XLogP-0.57
TPSA144.87 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.17
LogP ≤ 5-0.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium bis(4-nitrophenyl) phosphate?
The IUPAC name of sodium bis(4-nitrophenyl) phosphate (CID 3014253) is sodium bis(4-nitrophenyl) phosphate.
What is the SMILES notation for sodium bis(4-nitrophenyl) phosphate?
The canonical SMILES for sodium bis(4-nitrophenyl) phosphate is O=[N+]([O-])c1ccc(OP(=O)([O-])Oc2ccc([N+](=O)[O-])cc2)cc1.[Na+].
What is the InChIKey of sodium bis(4-nitrophenyl) phosphate?
The InChIKey is DELHRHCJGSTQNU-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H9N2O8P.Na/c15-13(16)9-1-5-11(6-2-9)21-23(19,20)22-12-7-3-10(4-8-12)14(17)18;/h1-8H,(H,19,20);/q;+1/p-1.
What are the key properties of sodium bis(4-nitrophenyl) phosphate?
sodium bis(4-nitrophenyl) phosphate has a molecular weight of 362.17 g/mol, XLogP of -0.57, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium bis(4-nitrophenyl) phosphate is sourced from PubChem (CID 3014253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).