1-bromo-4-[(R)-chloro(diphenoxyphosphoryl)methyl]benzene

C19H15BrClO3P — CID 94035129

IUPAC1-bromo-4-[(R)-chloro(diphenoxyphosphoryl)methyl]benzene
SMILESO=P(Oc1ccccc1)(Oc1ccccc1)[C@H](Cl)c1ccc(Br)cc1
InChIInChI=1S/C19H15BrClO3P/c20-16-13-11-15(12-14-16)19(21)25(22,23-17-7-3-1-4-8-17)24-18-9-5-2-6-10-18/h1-14,19H/t19-/m0/s1
InChIKeyZSYMFYMYJVSPDH-IBGZPJMESA-N
MW437.66 g/mol
LogP7.04
Rot. Bonds6

About 1-bromo-4-[(R)-chloro(diphenoxyphosphoryl)methyl]benzene

1-bromo-4-[(R)-chloro(diphenoxyphosphoryl)methyl]benzene (PubChem CID 94035129) has the molecular formula C19H15BrClO3P and a molecular weight of 437.66 g/mol. Its IUPAC name is 1-bromo-4-[(R)-chloro(diphenoxyphosphoryl)methyl]benzene.

Molecular Properties

Compound Name1-bromo-4-[(R)-chloro(diphenoxyphosphoryl)methyl]benzene
PubChem CID94035129
Molecular FormulaC19H15BrClO3P
Molecular Weight437.66 g/mol
Exact Mass435.96
IUPAC Name1-bromo-4-[(R)-chloro(diphenoxyphosphoryl)methyl]benzene
SMILESO=P(Oc1ccccc1)(Oc1ccccc1)[C@H](Cl)c1ccc(Br)cc1
InChIInChI=1S/C19H15BrClO3P/c20-16-13-11-15(12-14-16)19(21)25(22,23-17-7-3-1-4-8-17)24-18-9-5-2-6-10-18/h1-14,19H/t19-/m0/s1
InChIKeyZSYMFYMYJVSPDH-IBGZPJMESA-N
XLogP7.04
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.66
LogP ≤ 57.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-bromophenyl)-diphenoxyphosphorylmethyl]benzenesulfonamide
CID 21179229
(S)-diphenoxyphosphoryl(phenyl)methanol
CID 36690824
argon;[chloro(phenoxy)phosphoryl]oxybenzene
CID 159408422
chloroform;diphenyl hydrogen phosphate
CID 174899919
1-bromo-4-[(2S,3R)-1,3-dichloro-2,3-diphenylpropyl]benzene
CID 11611484
diphenoxyphosphoryl-(4-methylphenyl)methanamine
CID 3772373
4-bromo-N-[methyl(phenoxy)phosphoryl]aniline
CID 11864281
(4-bromophenyl) phenyl hydrogen phosphate;2-chloro-N-(2-chloroethyl)ethanamine
CID 21179974
[(4-bromophenyl)-phenoxyphosphoryl]methyl-dimethylazanium
CID 23413448
triphenyl phosphate;hydrate
CID 66881958
1-bromo-4-[(4-bromophenyl)-phenylmethyl]benzene
CID 5083697
bis(4-diphenoxyphosphoryloxyphenyl) phenyl phosphate
CID 58066863

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-[(R)-chloro(diphenoxyphosphoryl)methyl]benzene?
The IUPAC name of 1-bromo-4-[(R)-chloro(diphenoxyphosphoryl)methyl]benzene (CID 94035129) is 1-bromo-4-[(R)-chloro(diphenoxyphosphoryl)methyl]benzene.
What is the SMILES notation for 1-bromo-4-[(R)-chloro(diphenoxyphosphoryl)methyl]benzene?
The canonical SMILES for 1-bromo-4-[(R)-chloro(diphenoxyphosphoryl)methyl]benzene is O=P(Oc1ccccc1)(Oc1ccccc1)[C@H](Cl)c1ccc(Br)cc1.
What is the InChIKey of 1-bromo-4-[(R)-chloro(diphenoxyphosphoryl)methyl]benzene?
The InChIKey is ZSYMFYMYJVSPDH-IBGZPJMESA-N. The full InChI is InChI=1S/C19H15BrClO3P/c20-16-13-11-15(12-14-16)19(21)25(22,23-17-7-3-1-4-8-17)24-18-9-5-2-6-10-18/h1-14,19H/t19-/m0/s1.
What are the key properties of 1-bromo-4-[(R)-chloro(diphenoxyphosphoryl)methyl]benzene?
1-bromo-4-[(R)-chloro(diphenoxyphosphoryl)methyl]benzene has a molecular weight of 437.66 g/mol, XLogP of 7.04, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-[(R)-chloro(diphenoxyphosphoryl)methyl]benzene is sourced from PubChem (CID 94035129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).