[(4-phenylanilino)-phosphonomethyl]phosphonic acid

C13H15NO6P2 — CID 5277465

IUPAC[(4-phenylanilino)-phosphonomethyl]phosphonic acid
SMILESO=P(O)(O)C(Nc1ccc(-c2ccccc2)cc1)P(=O)(O)O
InChIInChI=1S/C13H15NO6P2/c15-21(16,17)13(22(18,19)20)14-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9,13-14H,(H2,15,16,17)(H2,18,19,20)
InChIKeyBHTYFFISFVNOLJ-UHFFFAOYSA-N
MW343.21 g/mol
LogP2.40
Rot. Bonds5

About [(4-phenylanilino)-phosphonomethyl]phosphonic acid

[(4-phenylanilino)-phosphonomethyl]phosphonic acid (PubChem CID 5277465) has the molecular formula C13H15NO6P2 and a molecular weight of 343.21 g/mol. Its IUPAC name is [(4-phenylanilino)-phosphonomethyl]phosphonic acid.

Molecular Properties

Compound Name[(4-phenylanilino)-phosphonomethyl]phosphonic acid
PubChem CID5277465
Molecular FormulaC13H15NO6P2
Molecular Weight343.21 g/mol
Exact Mass343.04
IUPAC Name[(4-phenylanilino)-phosphonomethyl]phosphonic acid
SMILESO=P(O)(O)C(Nc1ccc(-c2ccccc2)cc1)P(=O)(O)O
InChIInChI=1S/C13H15NO6P2/c15-21(16,17)13(22(18,19)20)14-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9,13-14H,(H2,15,16,17)(H2,18,19,20)
InChIKeyBHTYFFISFVNOLJ-UHFFFAOYSA-N
XLogP2.40
TPSA127.09 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.21
LogP ≤ 52.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(4-phenylanilino)-phosphonomethyl]phosphonic acid?
The IUPAC name of [(4-phenylanilino)-phosphonomethyl]phosphonic acid (CID 5277465) is [(4-phenylanilino)-phosphonomethyl]phosphonic acid.
What is the SMILES notation for [(4-phenylanilino)-phosphonomethyl]phosphonic acid?
The canonical SMILES for [(4-phenylanilino)-phosphonomethyl]phosphonic acid is O=P(O)(O)C(Nc1ccc(-c2ccccc2)cc1)P(=O)(O)O.
What is the InChIKey of [(4-phenylanilino)-phosphonomethyl]phosphonic acid?
The InChIKey is BHTYFFISFVNOLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO6P2/c15-21(16,17)13(22(18,19)20)14-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9,13-14H,(H2,15,16,17)(H2,18,19,20).
What are the key properties of [(4-phenylanilino)-phosphonomethyl]phosphonic acid?
[(4-phenylanilino)-phosphonomethyl]phosphonic acid has a molecular weight of 343.21 g/mol, XLogP of 2.40, 5 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-phenylanilino)-phosphonomethyl]phosphonic acid is sourced from PubChem (CID 5277465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).