4-[difluoro(phosphono)methyl]benzoic acid

C8H7F2O5P — CID 46878697

IUPAC4-[difluoro(phosphono)methyl]benzoic acid
SMILESO=C(O)c1ccc(C(F)(F)P(=O)(O)O)cc1
InChIInChI=1S/C8H7F2O5P/c9-8(10,16(13,14)15)6-3-1-5(2-4-6)7(11)12/h1-4H,(H,11,12)(H2,13,14,15)
InChIKeyISIHLDHBQMUQRY-UHFFFAOYSA-N
MW252.11 g/mol
LogP1.61
Rot. Bonds3

About 4-[difluoro(phosphono)methyl]benzoic acid

4-[difluoro(phosphono)methyl]benzoic acid (PubChem CID 46878697) has the molecular formula C8H7F2O5P and a molecular weight of 252.11 g/mol. Its IUPAC name is 4-[difluoro(phosphono)methyl]benzoic acid.

Molecular Properties

Compound Name4-[difluoro(phosphono)methyl]benzoic acid
PubChem CID46878697
Molecular FormulaC8H7F2O5P
Molecular Weight252.11 g/mol
Exact Mass252.00
IUPAC Name4-[difluoro(phosphono)methyl]benzoic acid
SMILESO=C(O)c1ccc(C(F)(F)P(=O)(O)O)cc1
InChIInChI=1S/C8H7F2O5P/c9-8(10,16(13,14)15)6-3-1-5(2-4-6)7(11)12/h1-4H,(H,11,12)(H2,13,14,15)
InChIKeyISIHLDHBQMUQRY-UHFFFAOYSA-N
XLogP1.61
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.11
LogP ≤ 51.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[difluoro-[4-(2-phenylethylcarbamoyl)phenyl]methyl]phosphonic acid
CID 46878793
4-[2-(4-carboxyphenyl)-1,1,2,2-tetrafluoroethyl]benzoic acid
CID 86052762
4-[2-(4-carboxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoic acid
CID 160850073
terephthalic acid
CID 160582437
tetrasodium;[[4-[[4-[difluoro(phosphono)methyl]phenyl]methylsulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid;hydride
CID 173263067
terephthalic acid;dihydrofluoride
CID 70485309
bismuthane;terephthalic acid
CID 173299583
chromium;terephthalic acid
CID 87187082
[[4-[[[4-[difluoro(phosphono)methyl]phenyl]methyl-[(4-phenylphenyl)methyl]amino]methyl]phenyl]-difluoromethyl]phosphonic acid
CID 11527410
bis[4-[dimethoxyphosphoryl(difluoro)methyl]phenyl]methanone
CID 10601384
CID 67550053
CID 67550053
copper 4-tert-butylbenzoic acid
CID 54604773

Frequently Asked Questions

What is the IUPAC name of 4-[difluoro(phosphono)methyl]benzoic acid?
The IUPAC name of 4-[difluoro(phosphono)methyl]benzoic acid (CID 46878697) is 4-[difluoro(phosphono)methyl]benzoic acid.
What is the SMILES notation for 4-[difluoro(phosphono)methyl]benzoic acid?
The canonical SMILES for 4-[difluoro(phosphono)methyl]benzoic acid is O=C(O)c1ccc(C(F)(F)P(=O)(O)O)cc1.
What is the InChIKey of 4-[difluoro(phosphono)methyl]benzoic acid?
The InChIKey is ISIHLDHBQMUQRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F2O5P/c9-8(10,16(13,14)15)6-3-1-5(2-4-6)7(11)12/h1-4H,(H,11,12)(H2,13,14,15).
What are the key properties of 4-[difluoro(phosphono)methyl]benzoic acid?
4-[difluoro(phosphono)methyl]benzoic acid has a molecular weight of 252.11 g/mol, XLogP of 1.61, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[difluoro(phosphono)methyl]benzoic acid is sourced from PubChem (CID 46878697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).