trisodium;(4-nitrophenyl) acetate;phosphate

C8H7NNa3O8P — CID 175833825

IUPACtrisodium;(4-nitrophenyl) acetate;phosphate
SMILESCC(=O)Oc1ccc([N+](=O)[O-])cc1.O=P([O-])([O-])[O-].[Na+].[Na+].[Na+]
InChIInChI=1S/C8H7NO4.3Na.H3O4P/c1-6(10)13-8-4-2-7(3-5-8)9(11)12;;;;1-5(2,3)4/h2-5H,1H3;;;;(H3,1,2,3,4)/q;3*+1;/p-3
InChIKeyOFJUXZXJOHZFRL-UHFFFAOYSA-K
MW345.09 g/mol
LogP-10.29
Rot. Bonds2

About trisodium;(4-nitrophenyl) acetate;phosphate

trisodium;(4-nitrophenyl) acetate;phosphate (PubChem CID 175833825) has the molecular formula C8H7NNa3O8P and a molecular weight of 345.09 g/mol. Its IUPAC name is trisodium;(4-nitrophenyl) acetate;phosphate.

Molecular Properties

Compound Nametrisodium;(4-nitrophenyl) acetate;phosphate
PubChem CID175833825
Molecular FormulaC8H7NNa3O8P
Molecular Weight345.09 g/mol
Exact Mass344.96
IUPAC Nametrisodium;(4-nitrophenyl) acetate;phosphate
SMILESCC(=O)Oc1ccc([N+](=O)[O-])cc1.O=P([O-])([O-])[O-].[Na+].[Na+].[Na+]
InChIInChI=1S/C8H7NO4.3Na.H3O4P/c1-6(10)13-8-4-2-7(3-5-8)9(11)12;;;;1-5(2,3)4/h2-5H,1H3;;;;(H3,1,2,3,4)/q;3*+1;/p-3
InChIKeyOFJUXZXJOHZFRL-UHFFFAOYSA-K
XLogP-10.29
TPSA155.69 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.09
LogP ≤ 5-10.29
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': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

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(4-nitrophenyl) phosphate
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CID 86696914
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CID 87131285
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CID 173436602
(4-methyl-3-oxopentan-2-yl) (4-nitrophenyl) carbonate
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Frequently Asked Questions

What is the IUPAC name of trisodium;(4-nitrophenyl) acetate;phosphate?
The IUPAC name of trisodium;(4-nitrophenyl) acetate;phosphate (CID 175833825) is trisodium;(4-nitrophenyl) acetate;phosphate.
What is the SMILES notation for trisodium;(4-nitrophenyl) acetate;phosphate?
The canonical SMILES for trisodium;(4-nitrophenyl) acetate;phosphate is CC(=O)Oc1ccc([N+](=O)[O-])cc1.O=P([O-])([O-])[O-].[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;(4-nitrophenyl) acetate;phosphate?
The InChIKey is OFJUXZXJOHZFRL-UHFFFAOYSA-K. The full InChI is InChI=1S/C8H7NO4.3Na.H3O4P/c1-6(10)13-8-4-2-7(3-5-8)9(11)12;;;;1-5(2,3)4/h2-5H,1H3;;;;(H3,1,2,3,4)/q;3*+1;/p-3.
What are the key properties of trisodium;(4-nitrophenyl) acetate;phosphate?
trisodium;(4-nitrophenyl) acetate;phosphate has a molecular weight of 345.09 g/mol, XLogP of -10.29, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;(4-nitrophenyl) acetate;phosphate is sourced from PubChem (CID 175833825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).