sodium [(4-chlorophenyl)-[2-(2,4-dichlorophenoxy)acetyl]oxymethyl]-methoxyphosphinate

C16H13Cl3NaO6P — CID 23676466

IUPACsodium [(4-chlorophenyl)-[2-(2,4-dichlorophenoxy)acetyl]oxymethyl]-methoxyphosphinate
SMILESCOP(=O)([O-])C(OC(=O)COc1ccc(Cl)cc1Cl)c1ccc(Cl)cc1.[Na+]
InChIInChI=1S/C16H14Cl3O6P.Na/c1-23-26(21,22)16(10-2-4-11(17)5-3-10)25-15(20)9-24-14-7-6-12(18)8-13(14)19;/h2-8,16H,9H2,1H3,(H,21,22);/q;+1/p-1
InChIKeyIWADHQWYSFHGJS-UHFFFAOYSA-M
MW461.60 g/mol
LogP1.47
Rot. Bonds7

About sodium [(4-chlorophenyl)-[2-(2,4-dichlorophenoxy)acetyl]oxymethyl]-methoxyphosphinate

sodium [(4-chlorophenyl)-[2-(2,4-dichlorophenoxy)acetyl]oxymethyl]-methoxyphosphinate (PubChem CID 23676466) has the molecular formula C16H13Cl3NaO6P and a molecular weight of 461.60 g/mol. Its IUPAC name is sodium [(4-chlorophenyl)-[2-(2,4-dichlorophenoxy)acetyl]oxymethyl]-methoxyphosphinate.

Molecular Properties

Compound Namesodium [(4-chlorophenyl)-[2-(2,4-dichlorophenoxy)acetyl]oxymethyl]-methoxyphosphinate
PubChem CID23676466
Molecular FormulaC16H13Cl3NaO6P
Molecular Weight461.60 g/mol
Exact Mass459.94
IUPAC Namesodium [(4-chlorophenyl)-[2-(2,4-dichlorophenoxy)acetyl]oxymethyl]-methoxyphosphinate
SMILESCOP(=O)([O-])C(OC(=O)COc1ccc(Cl)cc1Cl)c1ccc(Cl)cc1.[Na+]
InChIInChI=1S/C16H14Cl3O6P.Na/c1-23-26(21,22)16(10-2-4-11(17)5-3-10)25-15(20)9-24-14-7-6-12(18)8-13(14)19;/h2-8,16H,9H2,1H3,(H,21,22);/q;+1/p-1
InChIKeyIWADHQWYSFHGJS-UHFFFAOYSA-M
XLogP1.47
TPSA84.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.60
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[[2-(2,4-dichlorophenoxy)acetyl]oxy-(4-methoxyphenyl)methyl]-methoxyphosphinic acid
CID 11408071
[[2-(2,4-dichlorophenoxy)acetyl]oxy-(4-fluorophenyl)methyl]-methoxyphosphinic acid
CID 11327839
1-[2-(2,4-dichlorophenoxy)acetyl]oxyethyl-methoxyphosphinic acid
CID 11361012
sodium [2-(2,4-dichlorophenoxy)acetyl]oxymethyl-methoxyphosphinate
CID 23664115
lithium 1-[2-(2,4-dichlorophenoxy)acetyl]oxypropyl-hydroxyphosphinate
CID 72697263
azane;propan-2-yl 2-(2,4-dichlorophenoxy)acetate
CID 175420675
1-aminopropan-2-yl 2-(2,4-dichlorophenoxy)acetate
CID 16656830
[(2S)-pent-3-yn-2-yl] 2-(2,4-dichlorophenoxy)acetate
CID 98005192
(4-methoxyphenyl) 2-(2,4-dichlorophenoxy)acetate
CID 914130
2-(2,4-dichlorophenoxy)-N-(4-propan-2-ylphenyl)acetamide
CID 723348
disodium bis(2-(2,4-dichlorophenoxy)acetate)
CID 66727836
ethyl 2-(2,4-dichlorophenoxy)acetate
CID 10780

Frequently Asked Questions

What is the IUPAC name of sodium [(4-chlorophenyl)-[2-(2,4-dichlorophenoxy)acetyl]oxymethyl]-methoxyphosphinate?
The IUPAC name of sodium [(4-chlorophenyl)-[2-(2,4-dichlorophenoxy)acetyl]oxymethyl]-methoxyphosphinate (CID 23676466) is sodium [(4-chlorophenyl)-[2-(2,4-dichlorophenoxy)acetyl]oxymethyl]-methoxyphosphinate.
What is the SMILES notation for sodium [(4-chlorophenyl)-[2-(2,4-dichlorophenoxy)acetyl]oxymethyl]-methoxyphosphinate?
The canonical SMILES for sodium [(4-chlorophenyl)-[2-(2,4-dichlorophenoxy)acetyl]oxymethyl]-methoxyphosphinate is COP(=O)([O-])C(OC(=O)COc1ccc(Cl)cc1Cl)c1ccc(Cl)cc1.[Na+].
What is the InChIKey of sodium [(4-chlorophenyl)-[2-(2,4-dichlorophenoxy)acetyl]oxymethyl]-methoxyphosphinate?
The InChIKey is IWADHQWYSFHGJS-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H14Cl3O6P.Na/c1-23-26(21,22)16(10-2-4-11(17)5-3-10)25-15(20)9-24-14-7-6-12(18)8-13(14)19;/h2-8,16H,9H2,1H3,(H,21,22);/q;+1/p-1.
What are the key properties of sodium [(4-chlorophenyl)-[2-(2,4-dichlorophenoxy)acetyl]oxymethyl]-methoxyphosphinate?
sodium [(4-chlorophenyl)-[2-(2,4-dichlorophenoxy)acetyl]oxymethyl]-methoxyphosphinate has a molecular weight of 461.60 g/mol, XLogP of 1.47, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [(4-chlorophenyl)-[2-(2,4-dichlorophenoxy)acetyl]oxymethyl]-methoxyphosphinate is sourced from PubChem (CID 23676466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).