[[2-bromo-4-[2-[(4-fluorophenyl)methylsulfanyl]ethoxymethyl]phenyl]-difluoromethyl]phosphonic acid

C17H17BrF3O4PS — CID 10206345

IUPAC[[2-bromo-4-[2-[(4-fluorophenyl)methylsulfanyl]ethoxymethyl]phenyl]-difluoromethyl]phosphonic acid
SMILESO=P(O)(O)C(F)(F)c1ccc(COCCSCc2ccc(F)cc2)cc1Br
InChIInChI=1S/C17H17BrF3O4PS/c18-16-9-13(3-6-15(16)17(20,21)26(22,23)24)10-25-7-8-27-11-12-1-4-14(19)5-2-12/h1-6,9H,7-8,10-11H2,(H2,22,23,24)
InChIKeyDNPIBRZNYUHRBR-UHFFFAOYSA-N
MW485.26 g/mol
LogP5.27
Rot. Bonds9

About [[2-bromo-4-[2-[(4-fluorophenyl)methylsulfanyl]ethoxymethyl]phenyl]-difluoromethyl]phosphonic acid

[[2-bromo-4-[2-[(4-fluorophenyl)methylsulfanyl]ethoxymethyl]phenyl]-difluoromethyl]phosphonic acid (PubChem CID 10206345) has the molecular formula C17H17BrF3O4PS and a molecular weight of 485.26 g/mol. Its IUPAC name is [[2-bromo-4-[2-[(4-fluorophenyl)methylsulfanyl]ethoxymethyl]phenyl]-difluoromethyl]phosphonic acid.

Molecular Properties

Compound Name[[2-bromo-4-[2-[(4-fluorophenyl)methylsulfanyl]ethoxymethyl]phenyl]-difluoromethyl]phosphonic acid
PubChem CID10206345
Molecular FormulaC17H17BrF3O4PS
Molecular Weight485.26 g/mol
Exact Mass483.97
IUPAC Name[[2-bromo-4-[2-[(4-fluorophenyl)methylsulfanyl]ethoxymethyl]phenyl]-difluoromethyl]phosphonic acid
SMILESO=P(O)(O)C(F)(F)c1ccc(COCCSCc2ccc(F)cc2)cc1Br
InChIInChI=1S/C17H17BrF3O4PS/c18-16-9-13(3-6-15(16)17(20,21)26(22,23)24)10-25-7-8-27-11-12-1-4-14(19)5-2-12/h1-6,9H,7-8,10-11H2,(H2,22,23,24)
InChIKeyDNPIBRZNYUHRBR-UHFFFAOYSA-N
XLogP5.27
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.26
LogP ≤ 55.27
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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Related Compounds

[[2-Bromo-4-(phenylmethoxymethyl)phenyl]-difluoromethyl]phosphonic acid
CID 10112042
[[2-Bromo-4-[(4-methylsulfanylphenyl)methoxymethyl]phenyl]-difluoromethyl]phosphonic acid
CID 10138950
[[2-Bromo-4-[(4-bromophenyl)methoxymethyl]phenyl]-difluoromethyl]phosphonic acid
CID 10140971
[[2-Bromo-4-[2-(2-bromophenyl)ethoxymethyl]phenyl]-difluoromethyl]phosphonic acid
CID 10141733
[[2-Bromo-4-(2,3-diphenylpropoxymethyl)phenyl]-difluoromethyl]phosphonic acid
CID 10142303
[[2-bromo-4-[[(E)-3-(4-bromophenyl)prop-2-enoxy]methyl]phenyl]-difluoromethyl]phosphonic acid
CID 10164578
[[2-Bromo-4-(2-phenylpropoxymethyl)phenyl]-difluoromethyl]phosphonic acid
CID 10181401
[[2-Bromo-4-[(4-methylsulfonylphenyl)methoxymethyl]phenyl]-difluoromethyl]phosphonic acid
CID 10184607
[[2-Bromo-4-[2-(4-bromophenyl)ethoxymethyl]phenyl]-difluoromethyl]phosphonic acid
CID 10185360
[[2-Bromo-4-[(4-ethoxycarbonylphenyl)methylsulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid
CID 10206915
[[2-Bromo-4-(2-phenoxyethylsulfanylmethyl)phenyl]-difluoromethyl]phosphonic acid
CID 10226023
[[2-Bromo-4-[2-(4-tert-butylphenyl)ethoxymethyl]phenyl]-difluoromethyl]phosphonic acid
CID 10227484

Frequently Asked Questions

What is the IUPAC name of [[2-bromo-4-[2-[(4-fluorophenyl)methylsulfanyl]ethoxymethyl]phenyl]-difluoromethyl]phosphonic acid?
The IUPAC name of [[2-bromo-4-[2-[(4-fluorophenyl)methylsulfanyl]ethoxymethyl]phenyl]-difluoromethyl]phosphonic acid (CID 10206345) is [[2-bromo-4-[2-[(4-fluorophenyl)methylsulfanyl]ethoxymethyl]phenyl]-difluoromethyl]phosphonic acid.
What is the SMILES notation for [[2-bromo-4-[2-[(4-fluorophenyl)methylsulfanyl]ethoxymethyl]phenyl]-difluoromethyl]phosphonic acid?
The canonical SMILES for [[2-bromo-4-[2-[(4-fluorophenyl)methylsulfanyl]ethoxymethyl]phenyl]-difluoromethyl]phosphonic acid is O=P(O)(O)C(F)(F)c1ccc(COCCSCc2ccc(F)cc2)cc1Br.
What is the InChIKey of [[2-bromo-4-[2-[(4-fluorophenyl)methylsulfanyl]ethoxymethyl]phenyl]-difluoromethyl]phosphonic acid?
The InChIKey is DNPIBRZNYUHRBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrF3O4PS/c18-16-9-13(3-6-15(16)17(20,21)26(22,23)24)10-25-7-8-27-11-12-1-4-14(19)5-2-12/h1-6,9H,7-8,10-11H2,(H2,22,23,24).
What are the key properties of [[2-bromo-4-[2-[(4-fluorophenyl)methylsulfanyl]ethoxymethyl]phenyl]-difluoromethyl]phosphonic acid?
[[2-bromo-4-[2-[(4-fluorophenyl)methylsulfanyl]ethoxymethyl]phenyl]-difluoromethyl]phosphonic acid has a molecular weight of 485.26 g/mol, XLogP of 5.27, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-bromo-4-[2-[(4-fluorophenyl)methylsulfanyl]ethoxymethyl]phenyl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 10206345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).