[(1R,2R)-2-bromo-2,3-dihydro-1H-inden-1-yl] diphenyl phosphate

C21H18BrO4P — CID 11059330

IUPAC[(1R,2R)-2-bromo-2,3-dihydro-1H-inden-1-yl] diphenyl phosphate
SMILESO=P(Oc1ccccc1)(Oc1ccccc1)O[C@@H]1c2ccccc2C[C@H]1Br
InChIInChI=1S/C21H18BrO4P/c22-20-15-16-9-7-8-14-19(16)21(20)26-27(23,24-17-10-3-1-4-11-17)25-18-12-5-2-6-13-18/h1-14,20-21H,15H2/t20-,21-/m1/s1
InChIKeyDUJIUKXEUFMTNH-NHCUHLMSSA-N
MW445.25 g/mol
LogP6.33
Rot. Bonds6

About [(1R,2R)-2-bromo-2,3-dihydro-1H-inden-1-yl] diphenyl phosphate

[(1R,2R)-2-bromo-2,3-dihydro-1H-inden-1-yl] diphenyl phosphate (PubChem CID 11059330) has the molecular formula C21H18BrO4P and a molecular weight of 445.25 g/mol. Its IUPAC name is [(1R,2R)-2-bromo-2,3-dihydro-1H-inden-1-yl] diphenyl phosphate.

Molecular Properties

Compound Name[(1R,2R)-2-bromo-2,3-dihydro-1H-inden-1-yl] diphenyl phosphate
PubChem CID11059330
Molecular FormulaC21H18BrO4P
Molecular Weight445.25 g/mol
Exact Mass444.01
IUPAC Name[(1R,2R)-2-bromo-2,3-dihydro-1H-inden-1-yl] diphenyl phosphate
SMILESO=P(Oc1ccccc1)(Oc1ccccc1)O[C@@H]1c2ccccc2C[C@H]1Br
InChIInChI=1S/C21H18BrO4P/c22-20-15-16-9-7-8-14-19(16)21(20)26-27(23,24-17-10-3-1-4-11-17)25-18-12-5-2-6-13-18/h1-14,20-21H,15H2/t20-,21-/m1/s1
InChIKeyDUJIUKXEUFMTNH-NHCUHLMSSA-N
XLogP6.33
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.25
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R)-2-bromo-2,3-dihydro-1H-inden-1-yl] diphenyl phosphate?
The IUPAC name of [(1R,2R)-2-bromo-2,3-dihydro-1H-inden-1-yl] diphenyl phosphate (CID 11059330) is [(1R,2R)-2-bromo-2,3-dihydro-1H-inden-1-yl] diphenyl phosphate.
What is the SMILES notation for [(1R,2R)-2-bromo-2,3-dihydro-1H-inden-1-yl] diphenyl phosphate?
The canonical SMILES for [(1R,2R)-2-bromo-2,3-dihydro-1H-inden-1-yl] diphenyl phosphate is O=P(Oc1ccccc1)(Oc1ccccc1)O[C@@H]1c2ccccc2C[C@H]1Br.
What is the InChIKey of [(1R,2R)-2-bromo-2,3-dihydro-1H-inden-1-yl] diphenyl phosphate?
The InChIKey is DUJIUKXEUFMTNH-NHCUHLMSSA-N. The full InChI is InChI=1S/C21H18BrO4P/c22-20-15-16-9-7-8-14-19(16)21(20)26-27(23,24-17-10-3-1-4-11-17)25-18-12-5-2-6-13-18/h1-14,20-21H,15H2/t20-,21-/m1/s1.
What are the key properties of [(1R,2R)-2-bromo-2,3-dihydro-1H-inden-1-yl] diphenyl phosphate?
[(1R,2R)-2-bromo-2,3-dihydro-1H-inden-1-yl] diphenyl phosphate has a molecular weight of 445.25 g/mol, XLogP of 6.33, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R)-2-bromo-2,3-dihydro-1H-inden-1-yl] diphenyl phosphate is sourced from PubChem (CID 11059330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).