[3-[3,5-bis(phosphonomethyl)phenyl]-5-(phosphonomethyl)phenyl]methylphosphonic acid

C16H22O12P4 — CID 132606018

IUPAC[3-[3,5-bis(phosphonomethyl)phenyl]-5-(phosphonomethyl)phenyl]methylphosphonic acid
SMILESO=P(O)(O)Cc1cc(CP(=O)(O)O)cc(-c2cc(CP(=O)(O)O)cc(CP(=O)(O)O)c2)c1
InChIInChI=1S/C16H22O12P4/c17-29(18,19)7-11-1-12(8-30(20,21)22)4-15(3-11)16-5-13(9-31(23,24)25)2-14(6-16)10-32(26,27)28/h1-6H,7-10H2,(H2,17,18,19)(H2,20,21,22)(H2,23,24,25)(H2,26,27,28)
InChIKeyUXDBQBDLBTXETI-UHFFFAOYSA-N
MW530.24 g/mol
LogP2.06
Rot. Bonds9

About [3-[3,5-bis(phosphonomethyl)phenyl]-5-(phosphonomethyl)phenyl]methylphosphonic acid

[3-[3,5-bis(phosphonomethyl)phenyl]-5-(phosphonomethyl)phenyl]methylphosphonic acid (PubChem CID 132606018) has the molecular formula C16H22O12P4 and a molecular weight of 530.24 g/mol. Its IUPAC name is [3-[3,5-bis(phosphonomethyl)phenyl]-5-(phosphonomethyl)phenyl]methylphosphonic acid.

Molecular Properties

Compound Name[3-[3,5-bis(phosphonomethyl)phenyl]-5-(phosphonomethyl)phenyl]methylphosphonic acid
PubChem CID132606018
Molecular FormulaC16H22O12P4
Molecular Weight530.24 g/mol
Exact Mass530.01
IUPAC Name[3-[3,5-bis(phosphonomethyl)phenyl]-5-(phosphonomethyl)phenyl]methylphosphonic acid
SMILESO=P(O)(O)Cc1cc(CP(=O)(O)O)cc(-c2cc(CP(=O)(O)O)cc(CP(=O)(O)O)c2)c1
InChIInChI=1S/C16H22O12P4/c17-29(18,19)7-11-1-12(8-30(20,21)22)4-15(3-11)16-5-13(9-31(23,24)25)2-14(6-16)10-32(26,27)28/h1-6H,7-10H2,(H2,17,18,19)(H2,20,21,22)(H2,23,24,25)(H2,26,27,28)
InChIKeyUXDBQBDLBTXETI-UHFFFAOYSA-N
XLogP2.06
TPSA230.12 Ų
H-Bond Donors8
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.24
LogP ≤ 52.06
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[3,5-bis(phosphonomethyl)phenyl]-5-(phosphonomethyl)phenyl]methylphosphonic acid?
The IUPAC name of [3-[3,5-bis(phosphonomethyl)phenyl]-5-(phosphonomethyl)phenyl]methylphosphonic acid (CID 132606018) is [3-[3,5-bis(phosphonomethyl)phenyl]-5-(phosphonomethyl)phenyl]methylphosphonic acid.
What is the SMILES notation for [3-[3,5-bis(phosphonomethyl)phenyl]-5-(phosphonomethyl)phenyl]methylphosphonic acid?
The canonical SMILES for [3-[3,5-bis(phosphonomethyl)phenyl]-5-(phosphonomethyl)phenyl]methylphosphonic acid is O=P(O)(O)Cc1cc(CP(=O)(O)O)cc(-c2cc(CP(=O)(O)O)cc(CP(=O)(O)O)c2)c1.
What is the InChIKey of [3-[3,5-bis(phosphonomethyl)phenyl]-5-(phosphonomethyl)phenyl]methylphosphonic acid?
The InChIKey is UXDBQBDLBTXETI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O12P4/c17-29(18,19)7-11-1-12(8-30(20,21)22)4-15(3-11)16-5-13(9-31(23,24)25)2-14(6-16)10-32(26,27)28/h1-6H,7-10H2,(H2,17,18,19)(H2,20,21,22)(H2,23,24,25)(H2,26,27,28).
What are the key properties of [3-[3,5-bis(phosphonomethyl)phenyl]-5-(phosphonomethyl)phenyl]methylphosphonic acid?
[3-[3,5-bis(phosphonomethyl)phenyl]-5-(phosphonomethyl)phenyl]methylphosphonic acid has a molecular weight of 530.24 g/mol, XLogP of 2.06, 9 rotatable bonds, 8 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3,5-bis(phosphonomethyl)phenyl]-5-(phosphonomethyl)phenyl]methylphosphonic acid is sourced from PubChem (CID 132606018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).