[[2-bromo-4-(1,2-diphenylethylsulfanylmethyl)phenyl]-difluoromethyl]phosphonic acid

C22H20BrF2O3PS — CID 10164629

IUPAC[[2-bromo-4-(1,2-diphenylethylsulfanylmethyl)phenyl]-difluoromethyl]phosphonic acid
SMILESO=P(O)(O)C(F)(F)c1ccc(CSC(Cc2ccccc2)c2ccccc2)cc1Br
InChIInChI=1S/C22H20BrF2O3PS/c23-20-13-17(11-12-19(20)22(24,25)29(26,27)28)15-30-21(18-9-5-2-6-10-18)14-16-7-3-1-4-8-16/h1-13,21H,14-15H2,(H2,26,27,28)
InChIKeyCGLJDDKTAFXBLU-UHFFFAOYSA-N
MW513.34 g/mol
LogP6.89
Rot. Bonds8

About [[2-bromo-4-(1,2-diphenylethylsulfanylmethyl)phenyl]-difluoromethyl]phosphonic acid

[[2-bromo-4-(1,2-diphenylethylsulfanylmethyl)phenyl]-difluoromethyl]phosphonic acid (PubChem CID 10164629) has the molecular formula C22H20BrF2O3PS and a molecular weight of 513.34 g/mol. Its IUPAC name is [[2-bromo-4-(1,2-diphenylethylsulfanylmethyl)phenyl]-difluoromethyl]phosphonic acid.

Molecular Properties

Compound Name[[2-bromo-4-(1,2-diphenylethylsulfanylmethyl)phenyl]-difluoromethyl]phosphonic acid
PubChem CID10164629
Molecular FormulaC22H20BrF2O3PS
Molecular Weight513.34 g/mol
Exact Mass512.00
IUPAC Name[[2-bromo-4-(1,2-diphenylethylsulfanylmethyl)phenyl]-difluoromethyl]phosphonic acid
SMILESO=P(O)(O)C(F)(F)c1ccc(CSC(Cc2ccccc2)c2ccccc2)cc1Br
InChIInChI=1S/C22H20BrF2O3PS/c23-20-13-17(11-12-19(20)22(24,25)29(26,27)28)15-30-21(18-9-5-2-6-10-18)14-16-7-3-1-4-8-16/h1-13,21H,14-15H2,(H2,26,27,28)
InChIKeyCGLJDDKTAFXBLU-UHFFFAOYSA-N
XLogP6.89
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.34
LogP ≤ 56.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [[2-bromo-4-(1,2-diphenylethylsulfanylmethyl)phenyl]-difluoromethyl]phosphonic acid?
The IUPAC name of [[2-bromo-4-(1,2-diphenylethylsulfanylmethyl)phenyl]-difluoromethyl]phosphonic acid (CID 10164629) is [[2-bromo-4-(1,2-diphenylethylsulfanylmethyl)phenyl]-difluoromethyl]phosphonic acid.
What is the SMILES notation for [[2-bromo-4-(1,2-diphenylethylsulfanylmethyl)phenyl]-difluoromethyl]phosphonic acid?
The canonical SMILES for [[2-bromo-4-(1,2-diphenylethylsulfanylmethyl)phenyl]-difluoromethyl]phosphonic acid is O=P(O)(O)C(F)(F)c1ccc(CSC(Cc2ccccc2)c2ccccc2)cc1Br.
What is the InChIKey of [[2-bromo-4-(1,2-diphenylethylsulfanylmethyl)phenyl]-difluoromethyl]phosphonic acid?
The InChIKey is CGLJDDKTAFXBLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrF2O3PS/c23-20-13-17(11-12-19(20)22(24,25)29(26,27)28)15-30-21(18-9-5-2-6-10-18)14-16-7-3-1-4-8-16/h1-13,21H,14-15H2,(H2,26,27,28).
What are the key properties of [[2-bromo-4-(1,2-diphenylethylsulfanylmethyl)phenyl]-difluoromethyl]phosphonic acid?
[[2-bromo-4-(1,2-diphenylethylsulfanylmethyl)phenyl]-difluoromethyl]phosphonic acid has a molecular weight of 513.34 g/mol, XLogP of 6.89, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-bromo-4-(1,2-diphenylethylsulfanylmethyl)phenyl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 10164629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).