trisodium;(6-bromonaphthalen-2-yl) acetate;naphthalen-1-ol;naphthalen-1-yl phosphate

C32H24BrNa3O7P+ — CID 158284355

IUPACtrisodium;(6-bromonaphthalen-2-yl) acetate;naphthalen-1-ol;naphthalen-1-yl phosphate
SMILESCC(=O)Oc1ccc2cc(Br)ccc2c1.O=P([O-])([O-])Oc1cccc2ccccc12.Oc1cccc2ccccc12.[Na+].[Na+].[Na+]
InChIInChI=1S/C12H9BrO2.C10H9O4P.C10H8O.3Na/c1-8(14)15-12-5-3-9-6-11(13)4-2-10(9)7-12;11-15(12,13)14-10-7-3-5-8-4-1-2-6-9(8)10;11-10-7-3-5-8-4-1-2-6-9(8)10;;;/h2-7H,1H3;1-7H,(H2,11,12,13);1-7,11H;;;/q;;;3*+1/p-2
InChIKeyXUSMHPKPDSWCJD-UHFFFAOYSA-L
MW700.39 g/mol
LogP-1.87
Rot. Bonds3

About trisodium;(6-bromonaphthalen-2-yl) acetate;naphthalen-1-ol;naphthalen-1-yl phosphate

trisodium;(6-bromonaphthalen-2-yl) acetate;naphthalen-1-ol;naphthalen-1-yl phosphate (PubChem CID 158284355) has the molecular formula C32H24BrNa3O7P+ and a molecular weight of 700.39 g/mol. Its IUPAC name is trisodium;(6-bromonaphthalen-2-yl) acetate;naphthalen-1-ol;naphthalen-1-yl phosphate.

Molecular Properties

Compound Nametrisodium;(6-bromonaphthalen-2-yl) acetate;naphthalen-1-ol;naphthalen-1-yl phosphate
PubChem CID158284355
Molecular FormulaC32H24BrNa3O7P+
Molecular Weight700.39 g/mol
Exact Mass699.01
IUPAC Nametrisodium;(6-bromonaphthalen-2-yl) acetate;naphthalen-1-ol;naphthalen-1-yl phosphate
SMILESCC(=O)Oc1ccc2cc(Br)ccc2c1.O=P([O-])([O-])Oc1cccc2ccccc12.Oc1cccc2ccccc12.[Na+].[Na+].[Na+]
InChIInChI=1S/C12H9BrO2.C10H9O4P.C10H8O.3Na/c1-8(14)15-12-5-3-9-6-11(13)4-2-10(9)7-12;11-15(12,13)14-10-7-3-5-8-4-1-2-6-9(8)10;11-10-7-3-5-8-4-1-2-6-9(8)10;;;/h2-7H,1H3;1-7H,(H2,11,12,13);1-7,11H;;;/q;;;3*+1/p-2
InChIKeyXUSMHPKPDSWCJD-UHFFFAOYSA-L
XLogP-1.87
TPSA118.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500700.39
LogP ≤ 5-1.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

disodium;naphthalen-1-ol;naphthalen-2-yl phosphate
CID 159176752
sodium naphthalen-1-yl phosphate
CID 22991747
silver naphthalen-1-yl phosphate
CID 23471186
dicesium;naphthalen-1-yl phosphate
CID 139842203
naphthalen-2-yl 2-(6-bromo-2-methoxynaphthalen-1-yl)acetate
CID 4864831
(6-methoxynaphthalen-1-yl) acetate
CID 11424471
phenyl dinaphthalen-1-yloxyphosphorylformate
CID 87699801
(6-hydroxyanthracen-2-yl) acetate
CID 58800514
(7-hydroxynaphthalen-1-yl) acetate
CID 130034551
sodium;hydride;naphthalen-1-ol;phosphoric acid
CID 174705460
naphthalen-1-yl 5-bromo-2-chlorobenzoate
CID 2370407
6-bromonaphthalen-1-ol;2-[(6-bromonaphthalen-2-yl)oxymethyl]pyridine
CID 157293839

Frequently Asked Questions

What is the IUPAC name of trisodium;(6-bromonaphthalen-2-yl) acetate;naphthalen-1-ol;naphthalen-1-yl phosphate?
The IUPAC name of trisodium;(6-bromonaphthalen-2-yl) acetate;naphthalen-1-ol;naphthalen-1-yl phosphate (CID 158284355) is trisodium;(6-bromonaphthalen-2-yl) acetate;naphthalen-1-ol;naphthalen-1-yl phosphate.
What is the SMILES notation for trisodium;(6-bromonaphthalen-2-yl) acetate;naphthalen-1-ol;naphthalen-1-yl phosphate?
The canonical SMILES for trisodium;(6-bromonaphthalen-2-yl) acetate;naphthalen-1-ol;naphthalen-1-yl phosphate is CC(=O)Oc1ccc2cc(Br)ccc2c1.O=P([O-])([O-])Oc1cccc2ccccc12.Oc1cccc2ccccc12.[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;(6-bromonaphthalen-2-yl) acetate;naphthalen-1-ol;naphthalen-1-yl phosphate?
The InChIKey is XUSMHPKPDSWCJD-UHFFFAOYSA-L. The full InChI is InChI=1S/C12H9BrO2.C10H9O4P.C10H8O.3Na/c1-8(14)15-12-5-3-9-6-11(13)4-2-10(9)7-12;11-15(12,13)14-10-7-3-5-8-4-1-2-6-9(8)10;11-10-7-3-5-8-4-1-2-6-9(8)10;;;/h2-7H,1H3;1-7H,(H2,11,12,13);1-7,11H;;;/q;;;3*+1/p-2.
What are the key properties of trisodium;(6-bromonaphthalen-2-yl) acetate;naphthalen-1-ol;naphthalen-1-yl phosphate?
trisodium;(6-bromonaphthalen-2-yl) acetate;naphthalen-1-ol;naphthalen-1-yl phosphate has a molecular weight of 700.39 g/mol, XLogP of -1.87, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;(6-bromonaphthalen-2-yl) acetate;naphthalen-1-ol;naphthalen-1-yl phosphate is sourced from PubChem (CID 158284355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).