bis(tricarboxymethoxy)phosphoryloxymethanetricarboxylic acid

C12H9O22P — CID 146635454

IUPACbis(tricarboxymethoxy)phosphoryloxymethanetricarboxylic acid
SMILESO=C(O)C(OP(=O)(OC(C(=O)O)(C(=O)O)C(=O)O)OC(C(=O)O)(C(=O)O)C(=O)O)(C(=O)O)C(=O)O
InChIInChI=1S/C12H9O22P/c13-1(14)10(2(15)16,3(17)18)32-35(31,33-11(4(19)20,5(21)22)6(23)24)34-12(7(25)26,8(27)28)9(29)30/h(H,13,14)(H,15,16)(H,17,18)(H,19,20)(H,21,22)(H,23,24)(H,25,26)(H,27,28)(H,29,30)
InChIKeyLAXDUTMVLFMHAQ-UHFFFAOYSA-N
MW536.16 g/mol
LogP-3.88
Rot. Bonds15

About bis(tricarboxymethoxy)phosphoryloxymethanetricarboxylic acid

bis(tricarboxymethoxy)phosphoryloxymethanetricarboxylic acid (PubChem CID 146635454) has the molecular formula C12H9O22P and a molecular weight of 536.16 g/mol. Its IUPAC name is bis(tricarboxymethoxy)phosphoryloxymethanetricarboxylic acid.

Molecular Properties

Compound Namebis(tricarboxymethoxy)phosphoryloxymethanetricarboxylic acid
PubChem CID146635454
Molecular FormulaC12H9O22P
Molecular Weight536.16 g/mol
Exact Mass535.93
IUPAC Namebis(tricarboxymethoxy)phosphoryloxymethanetricarboxylic acid
SMILESO=C(O)C(OP(=O)(OC(C(=O)O)(C(=O)O)C(=O)O)OC(C(=O)O)(C(=O)O)C(=O)O)(C(=O)O)C(=O)O
InChIInChI=1S/C12H9O22P/c13-1(14)10(2(15)16,3(17)18)32-35(31,33-11(4(19)20,5(21)22)6(23)24)34-12(7(25)26,8(27)28)9(29)30/h(H,13,14)(H,15,16)(H,17,18)(H,19,20)(H,21,22)(H,23,24)(H,25,26)(H,27,28)(H,29,30)
InChIKeyLAXDUTMVLFMHAQ-UHFFFAOYSA-N
XLogP-3.88
TPSA380.46 Ų
H-Bond Donors9
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500536.16
LogP ≤ 5-3.88
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(tricarboxymethoxy)phosphoryloxymethanetricarboxylic acid?
The IUPAC name of bis(tricarboxymethoxy)phosphoryloxymethanetricarboxylic acid (CID 146635454) is bis(tricarboxymethoxy)phosphoryloxymethanetricarboxylic acid.
What is the SMILES notation for bis(tricarboxymethoxy)phosphoryloxymethanetricarboxylic acid?
The canonical SMILES for bis(tricarboxymethoxy)phosphoryloxymethanetricarboxylic acid is O=C(O)C(OP(=O)(OC(C(=O)O)(C(=O)O)C(=O)O)OC(C(=O)O)(C(=O)O)C(=O)O)(C(=O)O)C(=O)O.
What is the InChIKey of bis(tricarboxymethoxy)phosphoryloxymethanetricarboxylic acid?
The InChIKey is LAXDUTMVLFMHAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9O22P/c13-1(14)10(2(15)16,3(17)18)32-35(31,33-11(4(19)20,5(21)22)6(23)24)34-12(7(25)26,8(27)28)9(29)30/h(H,13,14)(H,15,16)(H,17,18)(H,19,20)(H,21,22)(H,23,24)(H,25,26)(H,27,28)(H,29,30).
What are the key properties of bis(tricarboxymethoxy)phosphoryloxymethanetricarboxylic acid?
bis(tricarboxymethoxy)phosphoryloxymethanetricarboxylic acid has a molecular weight of 536.16 g/mol, XLogP of -3.88, 15 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for bis(tricarboxymethoxy)phosphoryloxymethanetricarboxylic acid is sourced from PubChem (CID 146635454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).