(5S,6S)-5,6-dibromo-1-oxo-1-phenyl-1λ5-phosphonane-3,8-dione

C14H15Br2O3P — CID 23415921

IUPAC(5S,6S)-5,6-dibromo-1-oxo-1-phenyl-1λ5-phosphonane-3,8-dione
SMILESO=C1C[C@H](Br)[C@@H](Br)CC(=O)CP(=O)(c2ccccc2)C1
InChIInChI=1S/C14H15Br2O3P/c15-13-6-10(17)8-20(19,9-11(18)7-14(13)16)12-4-2-1-3-5-12/h1-5,13-14H,6-9H2/t13-,14-/m0/s1
InChIKeyWCBFKMJSTXCCNW-KBPBESRZSA-N
MW422.05 g/mol
LogP3.13
Rot. Bonds1

About (5S,6S)-5,6-dibromo-1-oxo-1-phenyl-1λ5-phosphonane-3,8-dione

(5S,6S)-5,6-dibromo-1-oxo-1-phenyl-1λ5-phosphonane-3,8-dione (PubChem CID 23415921) has the molecular formula C14H15Br2O3P and a molecular weight of 422.05 g/mol. Its IUPAC name is (5S,6S)-5,6-dibromo-1-oxo-1-phenyl-1λ5-phosphonane-3,8-dione.

Molecular Properties

Compound Name(5S,6S)-5,6-dibromo-1-oxo-1-phenyl-1λ5-phosphonane-3,8-dione
PubChem CID23415921
Molecular FormulaC14H15Br2O3P
Molecular Weight422.05 g/mol
Exact Mass419.91
IUPAC Name(5S,6S)-5,6-dibromo-1-oxo-1-phenyl-1λ5-phosphonane-3,8-dione
SMILESO=C1C[C@H](Br)[C@@H](Br)CC(=O)CP(=O)(c2ccccc2)C1
InChIInChI=1S/C14H15Br2O3P/c15-13-6-10(17)8-20(19,9-11(18)7-14(13)16)12-4-2-1-3-5-12/h1-5,13-14H,6-9H2/t13-,14-/m0/s1
InChIKeyWCBFKMJSTXCCNW-KBPBESRZSA-N
XLogP3.13
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.05
LogP ≤ 53.13
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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Frequently Asked Questions

What is the IUPAC name of (5S,6S)-5,6-dibromo-1-oxo-1-phenyl-1λ5-phosphonane-3,8-dione?
The IUPAC name of (5S,6S)-5,6-dibromo-1-oxo-1-phenyl-1λ5-phosphonane-3,8-dione (CID 23415921) is (5S,6S)-5,6-dibromo-1-oxo-1-phenyl-1λ5-phosphonane-3,8-dione.
What is the SMILES notation for (5S,6S)-5,6-dibromo-1-oxo-1-phenyl-1λ5-phosphonane-3,8-dione?
The canonical SMILES for (5S,6S)-5,6-dibromo-1-oxo-1-phenyl-1λ5-phosphonane-3,8-dione is O=C1C[C@H](Br)[C@@H](Br)CC(=O)CP(=O)(c2ccccc2)C1.
What is the InChIKey of (5S,6S)-5,6-dibromo-1-oxo-1-phenyl-1λ5-phosphonane-3,8-dione?
The InChIKey is WCBFKMJSTXCCNW-KBPBESRZSA-N. The full InChI is InChI=1S/C14H15Br2O3P/c15-13-6-10(17)8-20(19,9-11(18)7-14(13)16)12-4-2-1-3-5-12/h1-5,13-14H,6-9H2/t13-,14-/m0/s1.
What are the key properties of (5S,6S)-5,6-dibromo-1-oxo-1-phenyl-1λ5-phosphonane-3,8-dione?
(5S,6S)-5,6-dibromo-1-oxo-1-phenyl-1λ5-phosphonane-3,8-dione has a molecular weight of 422.05 g/mol, XLogP of 3.13, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6S)-5,6-dibromo-1-oxo-1-phenyl-1λ5-phosphonane-3,8-dione is sourced from PubChem (CID 23415921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).