[[2-bromo-4-[(1-phenyl-2-pyridin-4-ylethyl)sulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid

C21H19BrF2NO3PS — CID 18342279

IUPAC[[2-bromo-4-[(1-phenyl-2-pyridin-4-ylethyl)sulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid
SMILESO=P(O)(O)C(F)(F)c1ccc(CSC(Cc2ccncc2)c2ccccc2)cc1Br
InChIInChI=1S/C21H19BrF2NO3PS/c22-19-12-16(6-7-18(19)21(23,24)29(26,27)28)14-30-20(17-4-2-1-3-5-17)13-15-8-10-25-11-9-15/h1-12,20H,13-14H2,(H2,26,27,28)
InChIKeyYFRZFEFZEVWFRP-UHFFFAOYSA-N
MW514.33 g/mol
LogP6.29
Rot. Bonds8

About [[2-bromo-4-[(1-phenyl-2-pyridin-4-ylethyl)sulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid

[[2-bromo-4-[(1-phenyl-2-pyridin-4-ylethyl)sulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid (PubChem CID 18342279) has the molecular formula C21H19BrF2NO3PS and a molecular weight of 514.33 g/mol. Its IUPAC name is [[2-bromo-4-[(1-phenyl-2-pyridin-4-ylethyl)sulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid.

Molecular Properties

Compound Name[[2-bromo-4-[(1-phenyl-2-pyridin-4-ylethyl)sulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid
PubChem CID18342279
Molecular FormulaC21H19BrF2NO3PS
Molecular Weight514.33 g/mol
Exact Mass513.00
IUPAC Name[[2-bromo-4-[(1-phenyl-2-pyridin-4-ylethyl)sulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid
SMILESO=P(O)(O)C(F)(F)c1ccc(CSC(Cc2ccncc2)c2ccccc2)cc1Br
InChIInChI=1S/C21H19BrF2NO3PS/c22-19-12-16(6-7-18(19)21(23,24)29(26,27)28)14-30-20(17-4-2-1-3-5-17)13-15-8-10-25-11-9-15/h1-12,20H,13-14H2,(H2,26,27,28)
InChIKeyYFRZFEFZEVWFRP-UHFFFAOYSA-N
XLogP6.29
TPSA70.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.33
LogP ≤ 56.29
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

disodium;[[2-bromo-4-(pyridin-3-ylsulfanylmethyl)phenyl]-difluoromethyl]phosphonic acid;hydride
CID 173246945
2-amino-3-[3-bromo-4-[difluoro(phosphono)methyl]phenyl]propanoic acid
CID 11667898
1,4-bis(2-benzylsulfanyl-2-phenylethyl)benzene
CID 19795291
disodium;[[2-bromo-4-(1-phenylpropan-2-ylsulfanylmethyl)phenyl]-difluoromethyl]-dioxido-oxo-λ5-phosphane
CID 18342276
[[2-bromo-4-(cyclopropylmethylsulfanylmethyl)phenyl]-difluoromethyl]phosphonic acid
CID 10293559
[[2-bromo-4-[(4,5-dimethyl-1,3-thiazol-2-yl)sulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid
CID 10138369
[[2-bromo-4-[(2-bromo-5-fluorophenyl)methylsulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid
CID 10311567
[[2-bromo-4-[[4-(4-methoxyphenyl)pyrimidin-2-yl]sulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid
CID 10229621
[[2-bromo-4-(2-piperidin-1-ylethylsulfanylmethyl)phenyl]-difluoromethyl]phosphonic acid
CID 18374506
[[2-bromo-4-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid
CID 18342328
[[4-[2-(benzenesulfonamido)ethyl]-2-bromophenyl]-difluoromethyl]phosphonic acid
CID 11677150
[(2-bromo-4-fluorophenyl)-difluoromethyl]phosphonic acid
CID 11645166

Frequently Asked Questions

What is the IUPAC name of [[2-bromo-4-[(1-phenyl-2-pyridin-4-ylethyl)sulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid?
The IUPAC name of [[2-bromo-4-[(1-phenyl-2-pyridin-4-ylethyl)sulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid (CID 18342279) is [[2-bromo-4-[(1-phenyl-2-pyridin-4-ylethyl)sulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid.
What is the SMILES notation for [[2-bromo-4-[(1-phenyl-2-pyridin-4-ylethyl)sulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid?
The canonical SMILES for [[2-bromo-4-[(1-phenyl-2-pyridin-4-ylethyl)sulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid is O=P(O)(O)C(F)(F)c1ccc(CSC(Cc2ccncc2)c2ccccc2)cc1Br.
What is the InChIKey of [[2-bromo-4-[(1-phenyl-2-pyridin-4-ylethyl)sulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid?
The InChIKey is YFRZFEFZEVWFRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrF2NO3PS/c22-19-12-16(6-7-18(19)21(23,24)29(26,27)28)14-30-20(17-4-2-1-3-5-17)13-15-8-10-25-11-9-15/h1-12,20H,13-14H2,(H2,26,27,28).
What are the key properties of [[2-bromo-4-[(1-phenyl-2-pyridin-4-ylethyl)sulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid?
[[2-bromo-4-[(1-phenyl-2-pyridin-4-ylethyl)sulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid has a molecular weight of 514.33 g/mol, XLogP of 6.29, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-bromo-4-[(1-phenyl-2-pyridin-4-ylethyl)sulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 18342279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).