3-[(S)-amino(diethoxyphosphoryl)methyl]-2,4,6-tribromophenol

C11H15Br3NO4P — CID 171192009

IUPAC3-[(S)-amino(diethoxyphosphoryl)methyl]-2,4,6-tribromophenol
SMILESCCOP(=O)(OCC)[C@H](N)c1c(Br)cc(Br)c(O)c1Br
InChIInChI=1S/C11H15Br3NO4P/c1-3-18-20(17,19-4-2)11(15)8-6(12)5-7(13)10(16)9(8)14/h5,11,16H,3-4,15H2,1-2H3/t11-/m0/s1
InChIKeyZDJZFODYZAIDAP-NSHDSACASA-N
MW495.93 g/mol
LogP4.90
Rot. Bonds6

About 3-[(S)-amino(diethoxyphosphoryl)methyl]-2,4,6-tribromophenol

3-[(S)-amino(diethoxyphosphoryl)methyl]-2,4,6-tribromophenol (PubChem CID 171192009) has the molecular formula C11H15Br3NO4P and a molecular weight of 495.93 g/mol. Its IUPAC name is 3-[(S)-amino(diethoxyphosphoryl)methyl]-2,4,6-tribromophenol.

Molecular Properties

Compound Name3-[(S)-amino(diethoxyphosphoryl)methyl]-2,4,6-tribromophenol
PubChem CID171192009
Molecular FormulaC11H15Br3NO4P
Molecular Weight495.93 g/mol
Exact Mass492.83
IUPAC Name3-[(S)-amino(diethoxyphosphoryl)methyl]-2,4,6-tribromophenol
SMILESCCOP(=O)(OCC)[C@H](N)c1c(Br)cc(Br)c(O)c1Br
InChIInChI=1S/C11H15Br3NO4P/c1-3-18-20(17,19-4-2)11(15)8-6(12)5-7(13)10(16)9(8)14/h5,11,16H,3-4,15H2,1-2H3/t11-/m0/s1
InChIKeyZDJZFODYZAIDAP-NSHDSACASA-N
XLogP4.90
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.93
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(S)-amino(diethoxyphosphoryl)methyl]-2,4,6-tribromophenol?
The IUPAC name of 3-[(S)-amino(diethoxyphosphoryl)methyl]-2,4,6-tribromophenol (CID 171192009) is 3-[(S)-amino(diethoxyphosphoryl)methyl]-2,4,6-tribromophenol.
What is the SMILES notation for 3-[(S)-amino(diethoxyphosphoryl)methyl]-2,4,6-tribromophenol?
The canonical SMILES for 3-[(S)-amino(diethoxyphosphoryl)methyl]-2,4,6-tribromophenol is CCOP(=O)(OCC)[C@H](N)c1c(Br)cc(Br)c(O)c1Br.
What is the InChIKey of 3-[(S)-amino(diethoxyphosphoryl)methyl]-2,4,6-tribromophenol?
The InChIKey is ZDJZFODYZAIDAP-NSHDSACASA-N. The full InChI is InChI=1S/C11H15Br3NO4P/c1-3-18-20(17,19-4-2)11(15)8-6(12)5-7(13)10(16)9(8)14/h5,11,16H,3-4,15H2,1-2H3/t11-/m0/s1.
What are the key properties of 3-[(S)-amino(diethoxyphosphoryl)methyl]-2,4,6-tribromophenol?
3-[(S)-amino(diethoxyphosphoryl)methyl]-2,4,6-tribromophenol has a molecular weight of 495.93 g/mol, XLogP of 4.90, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(S)-amino(diethoxyphosphoryl)methyl]-2,4,6-tribromophenol is sourced from PubChem (CID 171192009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).