4-bis(4-carboxylatophenyl)phosphorylbenzoate

C21H12O7P-3 — CID 102598234

IUPAC4-bis(4-carboxylatophenyl)phosphorylbenzoate
SMILESO=C([O-])c1ccc(P(=O)(c2ccc(C(=O)[O-])cc2)c2ccc(C(=O)[O-])cc2)cc1
InChIInChI=1S/C21H15O7P/c22-19(23)13-1-7-16(8-2-13)29(28,17-9-3-14(4-10-17)20(24)25)18-11-5-15(6-12-18)21(26)27/h1-12H,(H,22,23)(H,24,25)(H,26,27)/p-3
InChIKeyHINHOAXLSUHLCR-UHFFFAOYSA-K
MW407.29 g/mol
LogP-1.58
Rot. Bonds6

About 4-bis(4-carboxylatophenyl)phosphorylbenzoate

4-bis(4-carboxylatophenyl)phosphorylbenzoate (PubChem CID 102598234) has the molecular formula C21H12O7P-3 and a molecular weight of 407.29 g/mol. Its IUPAC name is 4-bis(4-carboxylatophenyl)phosphorylbenzoate.

Molecular Properties

Compound Name4-bis(4-carboxylatophenyl)phosphorylbenzoate
PubChem CID102598234
Molecular FormulaC21H12O7P-3
Molecular Weight407.29 g/mol
Exact Mass407.03
IUPAC Name4-bis(4-carboxylatophenyl)phosphorylbenzoate
SMILESO=C([O-])c1ccc(P(=O)(c2ccc(C(=O)[O-])cc2)c2ccc(C(=O)[O-])cc2)cc1
InChIInChI=1S/C21H15O7P/c22-19(23)13-1-7-16(8-2-13)29(28,17-9-3-14(4-10-17)20(24)25)18-11-5-15(6-12-18)21(26)27/h1-12H,(H,22,23)(H,24,25)(H,26,27)/p-3
InChIKeyHINHOAXLSUHLCR-UHFFFAOYSA-K
XLogP-1.58
TPSA137.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.29
LogP ≤ 5-1.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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CID 25981
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azanium;sodium;terephthalate
CID 18352242
disodium;4-(4-carboxylatophenyl)benzoate;hydrate
CID 139638237
disodium;ethene;terephthalate
CID 175257755
platinum(4+) tetrabenzoate
CID 173022810
disodium;4-(4-carboxylatobenzoyl)benzoate
CID 20554629
cesium 4-hydroxybenzoate
CID 162003528
ethane-1,2-diol;iron(2+);terephthalate
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aluminum;diethylphosphinate;terephthalate
CID 68742524
disodium;dihydrogen phosphate;benzoate
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Frequently Asked Questions

What is the IUPAC name of 4-bis(4-carboxylatophenyl)phosphorylbenzoate?
The IUPAC name of 4-bis(4-carboxylatophenyl)phosphorylbenzoate (CID 102598234) is 4-bis(4-carboxylatophenyl)phosphorylbenzoate.
What is the SMILES notation for 4-bis(4-carboxylatophenyl)phosphorylbenzoate?
The canonical SMILES for 4-bis(4-carboxylatophenyl)phosphorylbenzoate is O=C([O-])c1ccc(P(=O)(c2ccc(C(=O)[O-])cc2)c2ccc(C(=O)[O-])cc2)cc1.
What is the InChIKey of 4-bis(4-carboxylatophenyl)phosphorylbenzoate?
The InChIKey is HINHOAXLSUHLCR-UHFFFAOYSA-K. The full InChI is InChI=1S/C21H15O7P/c22-19(23)13-1-7-16(8-2-13)29(28,17-9-3-14(4-10-17)20(24)25)18-11-5-15(6-12-18)21(26)27/h1-12H,(H,22,23)(H,24,25)(H,26,27)/p-3.
What are the key properties of 4-bis(4-carboxylatophenyl)phosphorylbenzoate?
4-bis(4-carboxylatophenyl)phosphorylbenzoate has a molecular weight of 407.29 g/mol, XLogP of -1.58, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bis(4-carboxylatophenyl)phosphorylbenzoate is sourced from PubChem (CID 102598234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).