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

C16H16BrF2O4PS — CID 10138950

IUPAC[[2-bromo-4-[(4-methylsulfanylphenyl)methoxymethyl]phenyl]-difluoromethyl]phosphonic acid
SMILESCSc1ccc(COCc2ccc(C(F)(F)P(=O)(O)O)c(Br)c2)cc1
InChIInChI=1S/C16H16BrF2O4PS/c1-25-13-5-2-11(3-6-13)9-23-10-12-4-7-14(15(17)8-12)16(18,19)24(20,21)22/h2-8H,9-10H2,1H3,(H2,20,21,22)
InChIKeyHBLHNRVFYLXKHV-UHFFFAOYSA-N
MW453.24 g/mol
LogP5.11
Rot. Bonds7

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

[[2-bromo-4-[(4-methylsulfanylphenyl)methoxymethyl]phenyl]-difluoromethyl]phosphonic acid (PubChem CID 10138950) has the molecular formula C16H16BrF2O4PS and a molecular weight of 453.24 g/mol. Its IUPAC name is [[2-bromo-4-[(4-methylsulfanylphenyl)methoxymethyl]phenyl]-difluoromethyl]phosphonic acid.

Molecular Properties

Compound Name[[2-bromo-4-[(4-methylsulfanylphenyl)methoxymethyl]phenyl]-difluoromethyl]phosphonic acid
PubChem CID10138950
Molecular FormulaC16H16BrF2O4PS
Molecular Weight453.24 g/mol
Exact Mass451.97
IUPAC Name[[2-bromo-4-[(4-methylsulfanylphenyl)methoxymethyl]phenyl]-difluoromethyl]phosphonic acid
SMILESCSc1ccc(COCc2ccc(C(F)(F)P(=O)(O)O)c(Br)c2)cc1
InChIInChI=1S/C16H16BrF2O4PS/c1-25-13-5-2-11(3-6-13)9-23-10-12-4-7-14(15(17)8-12)16(18,19)24(20,21)22/h2-8H,9-10H2,1H3,(H2,20,21,22)
InChIKeyHBLHNRVFYLXKHV-UHFFFAOYSA-N
XLogP5.11
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.24
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-[2-(2-bromophenyl)ethoxymethyl]phenyl]-difluoromethyl]phosphonic acid
CID 10141733
[[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-fluorophenyl)methylsulfanyl]ethoxymethyl]phenyl]-difluoromethyl]phosphonic acid
CID 10206345
[[2-Bromo-4-[2-(4-tert-butylphenyl)ethoxymethyl]phenyl]-difluoromethyl]phosphonic acid
CID 10227484
[[2-Bromo-4-(2-phenylethoxymethyl)phenyl]-difluoromethyl]phosphonic acid
CID 10273687
[[2-Bromo-4-[3-(4-bromophenyl)propoxymethyl]phenyl]-difluoromethyl]phosphonic acid
CID 10279348
[[2-Bromo-4-[[4-(3-methylsulfonylphenyl)phenyl]methoxymethyl]phenyl]-difluoromethyl]phosphonic acid
CID 10281179
[[2-Bromo-4-(3-phenylpropoxymethyl)phenyl]-difluoromethyl]phosphonic acid
CID 10296647
[[2-Bromo-4-[methoxy-[4-(3-methylsulfonylphenyl)phenyl]methyl]phenyl]-difluoromethyl]phosphonic acid
CID 21074622

Frequently Asked Questions

What is the IUPAC name of [[2-bromo-4-[(4-methylsulfanylphenyl)methoxymethyl]phenyl]-difluoromethyl]phosphonic acid?
The IUPAC name of [[2-bromo-4-[(4-methylsulfanylphenyl)methoxymethyl]phenyl]-difluoromethyl]phosphonic acid (CID 10138950) is [[2-bromo-4-[(4-methylsulfanylphenyl)methoxymethyl]phenyl]-difluoromethyl]phosphonic acid.
What is the SMILES notation for [[2-bromo-4-[(4-methylsulfanylphenyl)methoxymethyl]phenyl]-difluoromethyl]phosphonic acid?
The canonical SMILES for [[2-bromo-4-[(4-methylsulfanylphenyl)methoxymethyl]phenyl]-difluoromethyl]phosphonic acid is CSc1ccc(COCc2ccc(C(F)(F)P(=O)(O)O)c(Br)c2)cc1.
What is the InChIKey of [[2-bromo-4-[(4-methylsulfanylphenyl)methoxymethyl]phenyl]-difluoromethyl]phosphonic acid?
The InChIKey is HBLHNRVFYLXKHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrF2O4PS/c1-25-13-5-2-11(3-6-13)9-23-10-12-4-7-14(15(17)8-12)16(18,19)24(20,21)22/h2-8H,9-10H2,1H3,(H2,20,21,22).
What are the key properties of [[2-bromo-4-[(4-methylsulfanylphenyl)methoxymethyl]phenyl]-difluoromethyl]phosphonic acid?
[[2-bromo-4-[(4-methylsulfanylphenyl)methoxymethyl]phenyl]-difluoromethyl]phosphonic acid has a molecular weight of 453.24 g/mol, XLogP of 5.11, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-bromo-4-[(4-methylsulfanylphenyl)methoxymethyl]phenyl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 10138950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).