[[2-bromo-4-(2-phenoxyethylsulfanylmethyl)phenyl]-difluoromethyl]phosphonic acid

C16H16BrF2O4PS — CID 10226023

IUPAC[[2-bromo-4-(2-phenoxyethylsulfanylmethyl)phenyl]-difluoromethyl]phosphonic acid
SMILESO=P(O)(O)C(F)(F)c1ccc(CSCCOc2ccccc2)cc1Br
InChIInChI=1S/C16H16BrF2O4PS/c17-15-10-12(6-7-14(15)16(18,19)24(20,21)22)11-25-9-8-23-13-4-2-1-3-5-13/h1-7,10H,8-9,11H2,(H2,20,21,22)
InChIKeyWPZICHPQQQMCGA-UHFFFAOYSA-N
MW453.24 g/mol
LogP4.99
Rot. Bonds8

About [[2-bromo-4-(2-phenoxyethylsulfanylmethyl)phenyl]-difluoromethyl]phosphonic acid

[[2-bromo-4-(2-phenoxyethylsulfanylmethyl)phenyl]-difluoromethyl]phosphonic acid (PubChem CID 10226023) has the molecular formula C16H16BrF2O4PS and a molecular weight of 453.24 g/mol. Its IUPAC name is [[2-bromo-4-(2-phenoxyethylsulfanylmethyl)phenyl]-difluoromethyl]phosphonic acid.

Molecular Properties

Compound Name[[2-bromo-4-(2-phenoxyethylsulfanylmethyl)phenyl]-difluoromethyl]phosphonic acid
PubChem CID10226023
Molecular FormulaC16H16BrF2O4PS
Molecular Weight453.24 g/mol
Exact Mass451.97
IUPAC Name[[2-bromo-4-(2-phenoxyethylsulfanylmethyl)phenyl]-difluoromethyl]phosphonic acid
SMILESO=P(O)(O)C(F)(F)c1ccc(CSCCOc2ccccc2)cc1Br
InChIInChI=1S/C16H16BrF2O4PS/c17-15-10-12(6-7-14(15)16(18,19)24(20,21)22)11-25-9-8-23-13-4-2-1-3-5-13/h1-7,10H,8-9,11H2,(H2,20,21,22)
InChIKeyWPZICHPQQQMCGA-UHFFFAOYSA-N
XLogP4.99
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.24
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [[2-bromo-4-(2-phenoxyethylsulfanylmethyl)phenyl]-difluoromethyl]phosphonic acid?
The IUPAC name of [[2-bromo-4-(2-phenoxyethylsulfanylmethyl)phenyl]-difluoromethyl]phosphonic acid (CID 10226023) is [[2-bromo-4-(2-phenoxyethylsulfanylmethyl)phenyl]-difluoromethyl]phosphonic acid.
What is the SMILES notation for [[2-bromo-4-(2-phenoxyethylsulfanylmethyl)phenyl]-difluoromethyl]phosphonic acid?
The canonical SMILES for [[2-bromo-4-(2-phenoxyethylsulfanylmethyl)phenyl]-difluoromethyl]phosphonic acid is O=P(O)(O)C(F)(F)c1ccc(CSCCOc2ccccc2)cc1Br.
What is the InChIKey of [[2-bromo-4-(2-phenoxyethylsulfanylmethyl)phenyl]-difluoromethyl]phosphonic acid?
The InChIKey is WPZICHPQQQMCGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrF2O4PS/c17-15-10-12(6-7-14(15)16(18,19)24(20,21)22)11-25-9-8-23-13-4-2-1-3-5-13/h1-7,10H,8-9,11H2,(H2,20,21,22).
What are the key properties of [[2-bromo-4-(2-phenoxyethylsulfanylmethyl)phenyl]-difluoromethyl]phosphonic acid?
[[2-bromo-4-(2-phenoxyethylsulfanylmethyl)phenyl]-difluoromethyl]phosphonic acid has a molecular weight of 453.24 g/mol, XLogP of 4.99, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-bromo-4-(2-phenoxyethylsulfanylmethyl)phenyl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 10226023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).