sodium [2-benzoyl-4-(carboxymethoxy)phenyl] phenyl phosphate

C21H16NaO8P — CID 158224586

IUPACsodium [2-benzoyl-4-(carboxymethoxy)phenyl] phenyl phosphate
SMILESO=C(O)COc1ccc(OP(=O)([O-])Oc2ccccc2)c(C(=O)c2ccccc2)c1.[Na+]
InChIInChI=1S/C21H17O8P.Na/c22-20(23)14-27-17-11-12-19(18(13-17)21(24)15-7-3-1-4-8-15)29-30(25,26)28-16-9-5-2-6-10-16;/h1-13H,14H2,(H,22,23)(H,25,26);/q;+1/p-1
InChIKeyGDQKTFYANUVQIR-UHFFFAOYSA-M
MW450.32 g/mol
LogP0.31
Rot. Bonds9

About sodium [2-benzoyl-4-(carboxymethoxy)phenyl] phenyl phosphate

sodium [2-benzoyl-4-(carboxymethoxy)phenyl] phenyl phosphate (PubChem CID 158224586) has the molecular formula C21H16NaO8P and a molecular weight of 450.32 g/mol. Its IUPAC name is sodium [2-benzoyl-4-(carboxymethoxy)phenyl] phenyl phosphate.

Molecular Properties

Compound Namesodium [2-benzoyl-4-(carboxymethoxy)phenyl] phenyl phosphate
PubChem CID158224586
Molecular FormulaC21H16NaO8P
Molecular Weight450.32 g/mol
Exact Mass450.05
IUPAC Namesodium [2-benzoyl-4-(carboxymethoxy)phenyl] phenyl phosphate
SMILESO=C(O)COc1ccc(OP(=O)([O-])Oc2ccccc2)c(C(=O)c2ccccc2)c1.[Na+]
InChIInChI=1S/C21H17O8P.Na/c22-20(23)14-27-17-11-12-19(18(13-17)21(24)15-7-3-1-4-8-15)29-30(25,26)28-16-9-5-2-6-10-16;/h1-13H,14H2,(H,22,23)(H,25,26);/q;+1/p-1
InChIKeyGDQKTFYANUVQIR-UHFFFAOYSA-M
XLogP0.31
TPSA122.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.32
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

cesium diphenyl phosphate
CID 23664598
CID 157442056
CID 157442056
benzoyl phenyl phosphate
CID 21138904
2-phenoxyacetic acid;titanium
CID 174896747
2-[3-(2-aminoacetyl)phenoxy]acetic acid
CID 70628823
(2,3-dihydroxyphenyl) phenyl phosphate
CID 22456918
2-(4-benzoyl-3-hydroxyphenoxy)acetyl chloride
CID 19380030
magnesium;hydride;2-phenoxyacetic acid
CID 173069745
2-phenazin-2-yloxyacetic acid
CID 97034009
2-(4-benzoyl-3-hydroxyphenoxy)-N'-phenylacetohydrazide
CID 19995116
2-[4-benzoyl-2-(carboxymethoxy)-3-nitrophenoxy]acetic acid
CID 174755587
sodium [4-[(E)-4-(4-methoxyphenyl)hex-3-en-3-yl]phenyl] phenyl phosphate
CID 23702042

Frequently Asked Questions

What is the IUPAC name of sodium [2-benzoyl-4-(carboxymethoxy)phenyl] phenyl phosphate?
The IUPAC name of sodium [2-benzoyl-4-(carboxymethoxy)phenyl] phenyl phosphate (CID 158224586) is sodium [2-benzoyl-4-(carboxymethoxy)phenyl] phenyl phosphate.
What is the SMILES notation for sodium [2-benzoyl-4-(carboxymethoxy)phenyl] phenyl phosphate?
The canonical SMILES for sodium [2-benzoyl-4-(carboxymethoxy)phenyl] phenyl phosphate is O=C(O)COc1ccc(OP(=O)([O-])Oc2ccccc2)c(C(=O)c2ccccc2)c1.[Na+].
What is the InChIKey of sodium [2-benzoyl-4-(carboxymethoxy)phenyl] phenyl phosphate?
The InChIKey is GDQKTFYANUVQIR-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H17O8P.Na/c22-20(23)14-27-17-11-12-19(18(13-17)21(24)15-7-3-1-4-8-15)29-30(25,26)28-16-9-5-2-6-10-16;/h1-13H,14H2,(H,22,23)(H,25,26);/q;+1/p-1.
What are the key properties of sodium [2-benzoyl-4-(carboxymethoxy)phenyl] phenyl phosphate?
sodium [2-benzoyl-4-(carboxymethoxy)phenyl] phenyl phosphate has a molecular weight of 450.32 g/mol, XLogP of 0.31, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [2-benzoyl-4-(carboxymethoxy)phenyl] phenyl phosphate is sourced from PubChem (CID 158224586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).