[4-(2,3,5,6-tetrafluoro-4-methoxyphenyl)phenyl]methylphosphonic acid

C14H11F4O4P — CID 132968810

IUPAC[4-(2,3,5,6-tetrafluoro-4-methoxyphenyl)phenyl]methylphosphonic acid
SMILESCOc1c(F)c(F)c(-c2ccc(CP(=O)(O)O)cc2)c(F)c1F
InChIInChI=1S/C14H11F4O4P/c1-22-14-12(17)10(15)9(11(16)13(14)18)8-4-2-7(3-5-8)6-23(19,20)21/h2-5H,6H2,1H3,(H2,19,20,21)
InChIKeyGZULKYWHZJEFTD-UHFFFAOYSA-N
MW350.20 g/mol
LogP3.60
Rot. Bonds4

About [4-(2,3,5,6-tetrafluoro-4-methoxyphenyl)phenyl]methylphosphonic acid

[4-(2,3,5,6-tetrafluoro-4-methoxyphenyl)phenyl]methylphosphonic acid (PubChem CID 132968810) has the molecular formula C14H11F4O4P and a molecular weight of 350.20 g/mol. Its IUPAC name is [4-(2,3,5,6-tetrafluoro-4-methoxyphenyl)phenyl]methylphosphonic acid.

Molecular Properties

Compound Name[4-(2,3,5,6-tetrafluoro-4-methoxyphenyl)phenyl]methylphosphonic acid
PubChem CID132968810
Molecular FormulaC14H11F4O4P
Molecular Weight350.20 g/mol
Exact Mass350.03
IUPAC Name[4-(2,3,5,6-tetrafluoro-4-methoxyphenyl)phenyl]methylphosphonic acid
SMILESCOc1c(F)c(F)c(-c2ccc(CP(=O)(O)O)cc2)c(F)c1F
InChIInChI=1S/C14H11F4O4P/c1-22-14-12(17)10(15)9(11(16)13(14)18)8-4-2-7(3-5-8)6-23(19,20)21/h2-5H,6H2,1H3,(H2,19,20,21)
InChIKeyGZULKYWHZJEFTD-UHFFFAOYSA-N
XLogP3.60
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.20
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

1-(3,4-dimethylphenyl)-2,3,5,6-tetrafluoro-4-methoxybenzene
CID 102261730
2,3,4,5,6-pentafluorobenzoate;2,3,5,6-tetrafluoro-4-methoxybenzoate;2,3,5,6-tetrafluoro-4-phenylbenzoate
CID 158920883
(3-hydroxy-4-methoxyphenyl)methylphosphonic acid
CID 20634483
[4-(aminomethyl)phenyl]methylphosphonic acid
CID 67458029
1-(4-ethylphenyl)-4-[4-(4-ethylphenyl)-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorobenzene
CID 21134485
[4-(methylamino)phenyl]methylphosphonic acid
CID 70930648
methyl 2-[2,3,5,6-tetrafluoro-4-[4-(hydroxymethyl)phenyl]phenyl]acetate
CID 88583052
1,2,3,4,5-pentafluoro-6-[2,3,5,6-tetrafluoro-4-(4-methoxyphenyl)phenyl]benzene
CID 102219520
[4-(6,7-dimethoxy-4-phenylmethoxyquinazolin-2-yl)phenyl]methylphosphonic acid
CID 23214362
(4-amino-3-fluoro-5-methoxyphenyl)methylphosphonic acid
CID 67480070
1,2,4,5-tetrafluoro-3-(4-methoxyphenyl)-6-phenoxybenzene
CID 178069232
[5-cyano-7-(2,3,4,5,6-pentafluorophenoxy)carbonylnaphthalen-2-yl]methylphosphonic acid
CID 169170507

Frequently Asked Questions

What is the IUPAC name of [4-(2,3,5,6-tetrafluoro-4-methoxyphenyl)phenyl]methylphosphonic acid?
The IUPAC name of [4-(2,3,5,6-tetrafluoro-4-methoxyphenyl)phenyl]methylphosphonic acid (CID 132968810) is [4-(2,3,5,6-tetrafluoro-4-methoxyphenyl)phenyl]methylphosphonic acid.
What is the SMILES notation for [4-(2,3,5,6-tetrafluoro-4-methoxyphenyl)phenyl]methylphosphonic acid?
The canonical SMILES for [4-(2,3,5,6-tetrafluoro-4-methoxyphenyl)phenyl]methylphosphonic acid is COc1c(F)c(F)c(-c2ccc(CP(=O)(O)O)cc2)c(F)c1F.
What is the InChIKey of [4-(2,3,5,6-tetrafluoro-4-methoxyphenyl)phenyl]methylphosphonic acid?
The InChIKey is GZULKYWHZJEFTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F4O4P/c1-22-14-12(17)10(15)9(11(16)13(14)18)8-4-2-7(3-5-8)6-23(19,20)21/h2-5H,6H2,1H3,(H2,19,20,21).
What are the key properties of [4-(2,3,5,6-tetrafluoro-4-methoxyphenyl)phenyl]methylphosphonic acid?
[4-(2,3,5,6-tetrafluoro-4-methoxyphenyl)phenyl]methylphosphonic acid has a molecular weight of 350.20 g/mol, XLogP of 3.60, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,3,5,6-tetrafluoro-4-methoxyphenyl)phenyl]methylphosphonic acid is sourced from PubChem (CID 132968810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).