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

C13H18BrF2O5PS — CID 10160098

IUPAC[[2-bromo-4-[2-(2-methoxyethoxy)ethylsulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid
SMILESCOCCOCCSCc1ccc(C(F)(F)P(=O)(O)O)c(Br)c1
InChIInChI=1S/C13H18BrF2O5PS/c1-20-4-5-21-6-7-23-9-10-2-3-11(12(14)8-10)13(15,16)22(17,18)19/h2-3,8H,4-7,9H2,1H3,(H2,17,18,19)
InChIKeyHBAOZLWPRWHUKI-UHFFFAOYSA-N
MW435.22 g/mol
LogP3.57
Rot. Bonds10

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

[[2-bromo-4-[2-(2-methoxyethoxy)ethylsulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid (PubChem CID 10160098) has the molecular formula C13H18BrF2O5PS and a molecular weight of 435.22 g/mol. Its IUPAC name is [[2-bromo-4-[2-(2-methoxyethoxy)ethylsulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid.

Molecular Properties

Compound Name[[2-bromo-4-[2-(2-methoxyethoxy)ethylsulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid
PubChem CID10160098
Molecular FormulaC13H18BrF2O5PS
Molecular Weight435.22 g/mol
Exact Mass433.98
IUPAC Name[[2-bromo-4-[2-(2-methoxyethoxy)ethylsulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid
SMILESCOCCOCCSCc1ccc(C(F)(F)P(=O)(O)O)c(Br)c1
InChIInChI=1S/C13H18BrF2O5PS/c1-20-4-5-21-6-7-23-9-10-2-3-11(12(14)8-10)13(15,16)22(17,18)19/h2-3,8H,4-7,9H2,1H3,(H2,17,18,19)
InChIKeyHBAOZLWPRWHUKI-UHFFFAOYSA-N
XLogP3.57
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.22
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(2-methoxyethoxy)ethylsulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid?
The IUPAC name of [[2-bromo-4-[2-(2-methoxyethoxy)ethylsulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid (CID 10160098) is [[2-bromo-4-[2-(2-methoxyethoxy)ethylsulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid.
What is the SMILES notation for [[2-bromo-4-[2-(2-methoxyethoxy)ethylsulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid?
The canonical SMILES for [[2-bromo-4-[2-(2-methoxyethoxy)ethylsulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid is COCCOCCSCc1ccc(C(F)(F)P(=O)(O)O)c(Br)c1.
What is the InChIKey of [[2-bromo-4-[2-(2-methoxyethoxy)ethylsulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid?
The InChIKey is HBAOZLWPRWHUKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrF2O5PS/c1-20-4-5-21-6-7-23-9-10-2-3-11(12(14)8-10)13(15,16)22(17,18)19/h2-3,8H,4-7,9H2,1H3,(H2,17,18,19).
What are the key properties of [[2-bromo-4-[2-(2-methoxyethoxy)ethylsulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid?
[[2-bromo-4-[2-(2-methoxyethoxy)ethylsulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid has a molecular weight of 435.22 g/mol, XLogP of 3.57, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-bromo-4-[2-(2-methoxyethoxy)ethylsulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 10160098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).