[[2-bromo-4-(3-phenoxypropylsulfanylmethyl)phenyl]-difluoromethyl]phosphonic acid

C17H18BrF2O4PS — CID 18342311

IUPAC[[2-bromo-4-(3-phenoxypropylsulfanylmethyl)phenyl]-difluoromethyl]phosphonic acid
SMILESO=P(O)(O)C(F)(F)c1ccc(CSCCCOc2ccccc2)cc1Br
InChIInChI=1S/C17H18BrF2O4PS/c18-16-11-13(7-8-15(16)17(19,20)25(21,22)23)12-26-10-4-9-24-14-5-2-1-3-6-14/h1-3,5-8,11H,4,9-10,12H2,(H2,21,22,23)
InChIKeyROIBCBYCLAJBRA-UHFFFAOYSA-N
MW467.27 g/mol
LogP5.38
Rot. Bonds9

About [[2-bromo-4-(3-phenoxypropylsulfanylmethyl)phenyl]-difluoromethyl]phosphonic acid

[[2-bromo-4-(3-phenoxypropylsulfanylmethyl)phenyl]-difluoromethyl]phosphonic acid (PubChem CID 18342311) has the molecular formula C17H18BrF2O4PS and a molecular weight of 467.27 g/mol. Its IUPAC name is [[2-bromo-4-(3-phenoxypropylsulfanylmethyl)phenyl]-difluoromethyl]phosphonic acid.

Molecular Properties

Compound Name[[2-bromo-4-(3-phenoxypropylsulfanylmethyl)phenyl]-difluoromethyl]phosphonic acid
PubChem CID18342311
Molecular FormulaC17H18BrF2O4PS
Molecular Weight467.27 g/mol
Exact Mass465.98
IUPAC Name[[2-bromo-4-(3-phenoxypropylsulfanylmethyl)phenyl]-difluoromethyl]phosphonic acid
SMILESO=P(O)(O)C(F)(F)c1ccc(CSCCCOc2ccccc2)cc1Br
InChIInChI=1S/C17H18BrF2O4PS/c18-16-11-13(7-8-15(16)17(19,20)25(21,22)23)12-26-10-4-9-24-14-5-2-1-3-6-14/h1-3,5-8,11H,4,9-10,12H2,(H2,21,22,23)
InChIKeyROIBCBYCLAJBRA-UHFFFAOYSA-N
XLogP5.38
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.27
LogP ≤ 55.38
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-(3-phenoxypropylsulfanylmethyl)phenyl]-difluoromethyl]phosphonic acid?
The IUPAC name of [[2-bromo-4-(3-phenoxypropylsulfanylmethyl)phenyl]-difluoromethyl]phosphonic acid (CID 18342311) is [[2-bromo-4-(3-phenoxypropylsulfanylmethyl)phenyl]-difluoromethyl]phosphonic acid.
What is the SMILES notation for [[2-bromo-4-(3-phenoxypropylsulfanylmethyl)phenyl]-difluoromethyl]phosphonic acid?
The canonical SMILES for [[2-bromo-4-(3-phenoxypropylsulfanylmethyl)phenyl]-difluoromethyl]phosphonic acid is O=P(O)(O)C(F)(F)c1ccc(CSCCCOc2ccccc2)cc1Br.
What is the InChIKey of [[2-bromo-4-(3-phenoxypropylsulfanylmethyl)phenyl]-difluoromethyl]phosphonic acid?
The InChIKey is ROIBCBYCLAJBRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrF2O4PS/c18-16-11-13(7-8-15(16)17(19,20)25(21,22)23)12-26-10-4-9-24-14-5-2-1-3-6-14/h1-3,5-8,11H,4,9-10,12H2,(H2,21,22,23).
What are the key properties of [[2-bromo-4-(3-phenoxypropylsulfanylmethyl)phenyl]-difluoromethyl]phosphonic acid?
[[2-bromo-4-(3-phenoxypropylsulfanylmethyl)phenyl]-difluoromethyl]phosphonic acid has a molecular weight of 467.27 g/mol, XLogP of 5.38, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-bromo-4-(3-phenoxypropylsulfanylmethyl)phenyl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 18342311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).