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

C18H18BrF2O5PS — CID 10206915

IUPAC[[2-bromo-4-[(4-ethoxycarbonylphenyl)methylsulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid
SMILESCCOC(=O)c1ccc(CSCc2ccc(C(F)(F)P(=O)(O)O)c(Br)c2)cc1
InChIInChI=1S/C18H18BrF2O5PS/c1-2-26-17(22)14-6-3-12(4-7-14)10-28-11-13-5-8-15(16(19)9-13)18(20,21)27(23,24)25/h3-9H,2,10-11H2,1H3,(H2,23,24,25)
InChIKeyAJNVIOLWCSDMQM-UHFFFAOYSA-N
MW495.28 g/mol
LogP5.29
Rot. Bonds8

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

[[2-bromo-4-[(4-ethoxycarbonylphenyl)methylsulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid (PubChem CID 10206915) has the molecular formula C18H18BrF2O5PS and a molecular weight of 495.28 g/mol. Its IUPAC name is [[2-bromo-4-[(4-ethoxycarbonylphenyl)methylsulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid.

Molecular Properties

Compound Name[[2-bromo-4-[(4-ethoxycarbonylphenyl)methylsulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid
PubChem CID10206915
Molecular FormulaC18H18BrF2O5PS
Molecular Weight495.28 g/mol
Exact Mass493.98
IUPAC Name[[2-bromo-4-[(4-ethoxycarbonylphenyl)methylsulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid
SMILESCCOC(=O)c1ccc(CSCc2ccc(C(F)(F)P(=O)(O)O)c(Br)c2)cc1
InChIInChI=1S/C18H18BrF2O5PS/c1-2-26-17(22)14-6-3-12(4-7-14)10-28-11-13-5-8-15(16(19)9-13)18(20,21)27(23,24)25/h3-9H,2,10-11H2,1H3,(H2,23,24,25)
InChIKeyAJNVIOLWCSDMQM-UHFFFAOYSA-N
XLogP5.29
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.28
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(4-ethoxycarbonylphenyl)methylsulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid?
The IUPAC name of [[2-bromo-4-[(4-ethoxycarbonylphenyl)methylsulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid (CID 10206915) is [[2-bromo-4-[(4-ethoxycarbonylphenyl)methylsulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid.
What is the SMILES notation for [[2-bromo-4-[(4-ethoxycarbonylphenyl)methylsulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid?
The canonical SMILES for [[2-bromo-4-[(4-ethoxycarbonylphenyl)methylsulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid is CCOC(=O)c1ccc(CSCc2ccc(C(F)(F)P(=O)(O)O)c(Br)c2)cc1.
What is the InChIKey of [[2-bromo-4-[(4-ethoxycarbonylphenyl)methylsulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid?
The InChIKey is AJNVIOLWCSDMQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrF2O5PS/c1-2-26-17(22)14-6-3-12(4-7-14)10-28-11-13-5-8-15(16(19)9-13)18(20,21)27(23,24)25/h3-9H,2,10-11H2,1H3,(H2,23,24,25).
What are the key properties of [[2-bromo-4-[(4-ethoxycarbonylphenyl)methylsulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid?
[[2-bromo-4-[(4-ethoxycarbonylphenyl)methylsulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid has a molecular weight of 495.28 g/mol, XLogP of 5.29, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-bromo-4-[(4-ethoxycarbonylphenyl)methylsulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 10206915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).