[[2-bromo-4-[1-[(E)-3-phenylprop-2-enyl]sulfanylethyl]phenyl]-difluoromethyl]phosphonic acid

C18H18BrF2O3PS — CID 18342275

IUPAC[[2-bromo-4-[1-[(E)-3-phenylprop-2-enyl]sulfanylethyl]phenyl]-difluoromethyl]phosphonic acid
SMILESCC(SC/C=C/c1ccccc1)c1ccc(C(F)(F)P(=O)(O)O)c(Br)c1
InChIInChI=1S/C18H18BrF2O3PS/c1-13(26-11-5-8-14-6-3-2-4-7-14)15-9-10-16(17(19)12-15)18(20,21)25(22,23)24/h2-10,12-13H,11H2,1H3,(H2,22,23,24)/b8-5+
InChIKeyPGFQQRWSYHQARM-VMPITWQZSA-N
MW463.28 g/mol
LogP6.18
Rot. Bonds7

About [[2-bromo-4-[1-[(E)-3-phenylprop-2-enyl]sulfanylethyl]phenyl]-difluoromethyl]phosphonic acid

[[2-bromo-4-[1-[(E)-3-phenylprop-2-enyl]sulfanylethyl]phenyl]-difluoromethyl]phosphonic acid (PubChem CID 18342275) has the molecular formula C18H18BrF2O3PS and a molecular weight of 463.28 g/mol. Its IUPAC name is [[2-bromo-4-[1-[(E)-3-phenylprop-2-enyl]sulfanylethyl]phenyl]-difluoromethyl]phosphonic acid.

Molecular Properties

Compound Name[[2-bromo-4-[1-[(E)-3-phenylprop-2-enyl]sulfanylethyl]phenyl]-difluoromethyl]phosphonic acid
PubChem CID18342275
Molecular FormulaC18H18BrF2O3PS
Molecular Weight463.28 g/mol
Exact Mass461.99
IUPAC Name[[2-bromo-4-[1-[(E)-3-phenylprop-2-enyl]sulfanylethyl]phenyl]-difluoromethyl]phosphonic acid
SMILESCC(SC/C=C/c1ccccc1)c1ccc(C(F)(F)P(=O)(O)O)c(Br)c1
InChIInChI=1S/C18H18BrF2O3PS/c1-13(26-11-5-8-14-6-3-2-4-7-14)15-9-10-16(17(19)12-15)18(20,21)25(22,23)24/h2-10,12-13H,11H2,1H3,(H2,22,23,24)/b8-5+
InChIKeyPGFQQRWSYHQARM-VMPITWQZSA-N
XLogP6.18
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.28
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

disodium;[[2-bromo-4-[[(E)-3-(3-methylsulfonylphenyl)prop-2-enyl]sulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid;hydride
CID 173246139
[(2-bromo-4-fluorophenyl)-difluoromethyl]phosphonic acid
CID 11645166
[[2-bromo-3,5-ditert-butyl-4-[3-(3-methylsulfonylphenyl)prop-2-enylsulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid
CID 173246329
[[2-bromo-4-[(1-phenyl-2-pyridin-4-ylethyl)sulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid
CID 18342279
[[2-bromo-4-(ethylaminomethyl)phenyl]-difluoromethyl]phosphonic acid
CID 11681703
2-amino-3-[3-bromo-4-[difluoro(phosphono)methyl]phenyl]propanoic acid
CID 11667898
N-(3-methylphenyl)-2-[(E)-3-phenylprop-2-enyl]sulfanylpropanamide
CID 46512645
disodium;[[2-bromo-4-[[(E)-3-(4-bromophenyl)prop-2-enyl]sulfanylmethyl]phenyl]-difluoromethyl]-dioxido-oxo-λ5-phosphane
CID 18342298
[[4-[2-(5-bromopyridine-3-carbonyl)-2-(4-methylsulfanylphenyl)-5-phenylpent-4-enyl]-2,3-ditert-butylphenyl]-difluoromethyl]phosphonic acid
CID 70009292
(2S)-N-(3-fluoro-4-methylphenyl)-2-[(E)-3-phenylprop-2-enyl]sulfanylpropanamide
CID 52510285
[(E)-3-(1,2,2,2-tetrachloroethylsulfanyl)prop-1-enyl]benzene
CID 12687905
oct-1-enylbenzene;phosphoric acid
CID 159316508

Frequently Asked Questions

What is the IUPAC name of [[2-bromo-4-[1-[(E)-3-phenylprop-2-enyl]sulfanylethyl]phenyl]-difluoromethyl]phosphonic acid?
The IUPAC name of [[2-bromo-4-[1-[(E)-3-phenylprop-2-enyl]sulfanylethyl]phenyl]-difluoromethyl]phosphonic acid (CID 18342275) is [[2-bromo-4-[1-[(E)-3-phenylprop-2-enyl]sulfanylethyl]phenyl]-difluoromethyl]phosphonic acid.
What is the SMILES notation for [[2-bromo-4-[1-[(E)-3-phenylprop-2-enyl]sulfanylethyl]phenyl]-difluoromethyl]phosphonic acid?
The canonical SMILES for [[2-bromo-4-[1-[(E)-3-phenylprop-2-enyl]sulfanylethyl]phenyl]-difluoromethyl]phosphonic acid is CC(SC/C=C/c1ccccc1)c1ccc(C(F)(F)P(=O)(O)O)c(Br)c1.
What is the InChIKey of [[2-bromo-4-[1-[(E)-3-phenylprop-2-enyl]sulfanylethyl]phenyl]-difluoromethyl]phosphonic acid?
The InChIKey is PGFQQRWSYHQARM-VMPITWQZSA-N. The full InChI is InChI=1S/C18H18BrF2O3PS/c1-13(26-11-5-8-14-6-3-2-4-7-14)15-9-10-16(17(19)12-15)18(20,21)25(22,23)24/h2-10,12-13H,11H2,1H3,(H2,22,23,24)/b8-5+.
What are the key properties of [[2-bromo-4-[1-[(E)-3-phenylprop-2-enyl]sulfanylethyl]phenyl]-difluoromethyl]phosphonic acid?
[[2-bromo-4-[1-[(E)-3-phenylprop-2-enyl]sulfanylethyl]phenyl]-difluoromethyl]phosphonic acid has a molecular weight of 463.28 g/mol, XLogP of 6.18, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-bromo-4-[1-[(E)-3-phenylprop-2-enyl]sulfanylethyl]phenyl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 18342275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).