2-bis(2-carboxyphenoxy)phosphoryloxybenzoic acid

C21H15O10P — CID 23615741

IUPAC2-bis(2-carboxyphenoxy)phosphoryloxybenzoic acid
SMILESO=C(O)c1ccccc1OP(=O)(Oc1ccccc1C(=O)O)Oc1ccccc1C(=O)O
InChIInChI=1S/C21H15O10P/c22-19(23)13-7-1-4-10-16(13)29-32(28,30-17-11-5-2-8-14(17)20(24)25)31-18-12-6-3-9-15(18)21(26)27/h1-12H,(H,22,23)(H,24,25)(H,26,27)
InChIKeyPOYXYUBUMIORBU-UHFFFAOYSA-N
MW458.32 g/mol
LogP4.43
Rot. Bonds9

About 2-bis(2-carboxyphenoxy)phosphoryloxybenzoic acid

2-bis(2-carboxyphenoxy)phosphoryloxybenzoic acid (PubChem CID 23615741) has the molecular formula C21H15O10P and a molecular weight of 458.32 g/mol. Its IUPAC name is 2-bis(2-carboxyphenoxy)phosphoryloxybenzoic acid.

Molecular Properties

Compound Name2-bis(2-carboxyphenoxy)phosphoryloxybenzoic acid
PubChem CID23615741
Molecular FormulaC21H15O10P
Molecular Weight458.32 g/mol
Exact Mass458.04
IUPAC Name2-bis(2-carboxyphenoxy)phosphoryloxybenzoic acid
SMILESO=C(O)c1ccccc1OP(=O)(Oc1ccccc1C(=O)O)Oc1ccccc1C(=O)O
InChIInChI=1S/C21H15O10P/c22-19(23)13-7-1-4-10-16(13)29-32(28,30-17-11-5-2-8-14(17)20(24)25)31-18-12-6-3-9-15(18)21(26)27/h1-12H,(H,22,23)(H,24,25)(H,26,27)
InChIKeyPOYXYUBUMIORBU-UHFFFAOYSA-N
XLogP4.43
TPSA156.66 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.32
LogP ≤ 54.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bis(2-carboxyphenoxy)phosphoryloxybenzoic acid?
The IUPAC name of 2-bis(2-carboxyphenoxy)phosphoryloxybenzoic acid (CID 23615741) is 2-bis(2-carboxyphenoxy)phosphoryloxybenzoic acid.
What is the SMILES notation for 2-bis(2-carboxyphenoxy)phosphoryloxybenzoic acid?
The canonical SMILES for 2-bis(2-carboxyphenoxy)phosphoryloxybenzoic acid is O=C(O)c1ccccc1OP(=O)(Oc1ccccc1C(=O)O)Oc1ccccc1C(=O)O.
What is the InChIKey of 2-bis(2-carboxyphenoxy)phosphoryloxybenzoic acid?
The InChIKey is POYXYUBUMIORBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15O10P/c22-19(23)13-7-1-4-10-16(13)29-32(28,30-17-11-5-2-8-14(17)20(24)25)31-18-12-6-3-9-15(18)21(26)27/h1-12H,(H,22,23)(H,24,25)(H,26,27).
What are the key properties of 2-bis(2-carboxyphenoxy)phosphoryloxybenzoic acid?
2-bis(2-carboxyphenoxy)phosphoryloxybenzoic acid has a molecular weight of 458.32 g/mol, XLogP of 4.43, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bis(2-carboxyphenoxy)phosphoryloxybenzoic acid is sourced from PubChem (CID 23615741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).