[difluoro-[4-[[4-(4-phenyl-3-phosphonophenyl)phenyl]methylsulfanylmethyl]phenyl]methyl]phosphonic acid

C27H24F2O6P2S — CID 10281621

IUPAC[difluoro-[4-[[4-(4-phenyl-3-phosphonophenyl)phenyl]methylsulfanylmethyl]phenyl]methyl]phosphonic acid
SMILESO=P(O)(O)c1cc(-c2ccc(CSCc3ccc(C(F)(F)P(=O)(O)O)cc3)cc2)ccc1-c1ccccc1
InChIInChI=1S/C27H24F2O6P2S/c28-27(29,37(33,34)35)24-13-8-20(9-14-24)18-38-17-19-6-10-21(11-7-19)23-12-15-25(22-4-2-1-3-5-22)26(16-23)36(30,31)32/h1-16H,17-18H2,(H2,30,31,32)(H2,33,34,35)
InChIKeyGLJVAEUMQMNUTK-UHFFFAOYSA-N
MW576.49 g/mol
LogP6.48
Rot. Bonds9

About [difluoro-[4-[[4-(4-phenyl-3-phosphonophenyl)phenyl]methylsulfanylmethyl]phenyl]methyl]phosphonic acid

[difluoro-[4-[[4-(4-phenyl-3-phosphonophenyl)phenyl]methylsulfanylmethyl]phenyl]methyl]phosphonic acid (PubChem CID 10281621) has the molecular formula C27H24F2O6P2S and a molecular weight of 576.49 g/mol. Its IUPAC name is [difluoro-[4-[[4-(4-phenyl-3-phosphonophenyl)phenyl]methylsulfanylmethyl]phenyl]methyl]phosphonic acid.

Molecular Properties

Compound Name[difluoro-[4-[[4-(4-phenyl-3-phosphonophenyl)phenyl]methylsulfanylmethyl]phenyl]methyl]phosphonic acid
PubChem CID10281621
Molecular FormulaC27H24F2O6P2S
Molecular Weight576.49 g/mol
Exact Mass576.07
IUPAC Name[difluoro-[4-[[4-(4-phenyl-3-phosphonophenyl)phenyl]methylsulfanylmethyl]phenyl]methyl]phosphonic acid
SMILESO=P(O)(O)c1cc(-c2ccc(CSCc3ccc(C(F)(F)P(=O)(O)O)cc3)cc2)ccc1-c1ccccc1
InChIInChI=1S/C27H24F2O6P2S/c28-27(29,37(33,34)35)24-13-8-20(9-14-24)18-38-17-19-6-10-21(11-7-19)23-12-15-25(22-4-2-1-3-5-22)26(16-23)36(30,31)32/h1-16H,17-18H2,(H2,30,31,32)(H2,33,34,35)
InChIKeyGLJVAEUMQMNUTK-UHFFFAOYSA-N
XLogP6.48
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.49
LogP ≤ 56.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tetrasodium;[[4-[[4-[difluoro(phosphono)methyl]phenyl]methylsulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid;hydride
CID 173263067
[5-[4-[[4-[difluoro(phosphono)methyl]phenyl]methylsulfanylmethyl]phenyl]-2-propoxyphenyl]phosphonic acid
CID 142085945
[[4-[[[4-[difluoro(phosphono)methyl]phenyl]methyl-[(4-phenylphenyl)methyl]amino]methyl]phenyl]-difluoromethyl]phosphonic acid
CID 11527410
[difluoro-[2-methyl-4-[[4-(3-phosphonophenyl)phenyl]methylsulfanylmethyl]phenyl]methyl]phosphonic acid
CID 162578022
[2-(4-phenylphenyl)phenyl]phosphonic acid
CID 175600433
benzylsulfanylmethylbenzene;1,1'-biphenyl
CID 66703910
2-[(4-phenylphenyl)methylsulfanyl]acetic acid
CID 22156882
4-[difluoro(phosphono)methyl]benzoic acid
CID 46878697
2,2-bis[[4-[difluoro(phosphono)methyl]phenyl]methyl]-3-oxo-3-(2-phenylethoxy)propanoic acid
CID 139922684
2-[(4-phenylphenyl)methylsulfanylmethyl]isoindole-1,3-dione
CID 15147130
[difluoro-[4-[3-oxo-3-phenylmethoxy-2-phenylmethoxycarbonyl-2-[[4-(trifluoromethyl)phenyl]methyl]propyl]phenyl]methyl]phosphonic acid
CID 59932197
[difluoro-[4-(2-phenylethylcarbamoyl)phenyl]methyl]phosphonic acid
CID 46878793

Frequently Asked Questions

What is the IUPAC name of [difluoro-[4-[[4-(4-phenyl-3-phosphonophenyl)phenyl]methylsulfanylmethyl]phenyl]methyl]phosphonic acid?
The IUPAC name of [difluoro-[4-[[4-(4-phenyl-3-phosphonophenyl)phenyl]methylsulfanylmethyl]phenyl]methyl]phosphonic acid (CID 10281621) is [difluoro-[4-[[4-(4-phenyl-3-phosphonophenyl)phenyl]methylsulfanylmethyl]phenyl]methyl]phosphonic acid.
What is the SMILES notation for [difluoro-[4-[[4-(4-phenyl-3-phosphonophenyl)phenyl]methylsulfanylmethyl]phenyl]methyl]phosphonic acid?
The canonical SMILES for [difluoro-[4-[[4-(4-phenyl-3-phosphonophenyl)phenyl]methylsulfanylmethyl]phenyl]methyl]phosphonic acid is O=P(O)(O)c1cc(-c2ccc(CSCc3ccc(C(F)(F)P(=O)(O)O)cc3)cc2)ccc1-c1ccccc1.
What is the InChIKey of [difluoro-[4-[[4-(4-phenyl-3-phosphonophenyl)phenyl]methylsulfanylmethyl]phenyl]methyl]phosphonic acid?
The InChIKey is GLJVAEUMQMNUTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F2O6P2S/c28-27(29,37(33,34)35)24-13-8-20(9-14-24)18-38-17-19-6-10-21(11-7-19)23-12-15-25(22-4-2-1-3-5-22)26(16-23)36(30,31)32/h1-16H,17-18H2,(H2,30,31,32)(H2,33,34,35).
What are the key properties of [difluoro-[4-[[4-(4-phenyl-3-phosphonophenyl)phenyl]methylsulfanylmethyl]phenyl]methyl]phosphonic acid?
[difluoro-[4-[[4-(4-phenyl-3-phosphonophenyl)phenyl]methylsulfanylmethyl]phenyl]methyl]phosphonic acid has a molecular weight of 576.49 g/mol, XLogP of 6.48, 9 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [difluoro-[4-[[4-(4-phenyl-3-phosphonophenyl)phenyl]methylsulfanylmethyl]phenyl]methyl]phosphonic acid is sourced from PubChem (CID 10281621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).