[(1R,2R)-3-azido-2-bromo-1-phenylpropyl] hydrogen sulfate

C9H10BrN3O4S — CID 101160638

IUPAC[(1R,2R)-3-azido-2-bromo-1-phenylpropyl] hydrogen sulfate
SMILES[N-]=[N+]=NC[C@@H](Br)[C@H](OS(=O)(=O)O)c1ccccc1
InChIInChI=1S/C9H10BrN3O4S/c10-8(6-12-13-11)9(17-18(14,15)16)7-4-2-1-3-5-7/h1-5,8-9H,6H2,(H,14,15,16)/t8-,9-/m1/s1
InChIKeyOUTQMGVFZANUEK-RKDXNWHRSA-N
MW336.17 g/mol
LogP2.62
Rot. Bonds6

About [(1R,2R)-3-azido-2-bromo-1-phenylpropyl] hydrogen sulfate

[(1R,2R)-3-azido-2-bromo-1-phenylpropyl] hydrogen sulfate (PubChem CID 101160638) has the molecular formula C9H10BrN3O4S and a molecular weight of 336.17 g/mol. Its IUPAC name is [(1R,2R)-3-azido-2-bromo-1-phenylpropyl] hydrogen sulfate.

Molecular Properties

Compound Name[(1R,2R)-3-azido-2-bromo-1-phenylpropyl] hydrogen sulfate
PubChem CID101160638
Molecular FormulaC9H10BrN3O4S
Molecular Weight336.17 g/mol
Exact Mass334.96
IUPAC Name[(1R,2R)-3-azido-2-bromo-1-phenylpropyl] hydrogen sulfate
SMILES[N-]=[N+]=NC[C@@H](Br)[C@H](OS(=O)(=O)O)c1ccccc1
InChIInChI=1S/C9H10BrN3O4S/c10-8(6-12-13-11)9(17-18(14,15)16)7-4-2-1-3-5-7/h1-5,8-9H,6H2,(H,14,15,16)/t8-,9-/m1/s1
InChIKeyOUTQMGVFZANUEK-RKDXNWHRSA-N
XLogP2.62
TPSA112.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.17
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R)-3-azido-2-bromo-1-phenylpropyl] hydrogen sulfate?
The IUPAC name of [(1R,2R)-3-azido-2-bromo-1-phenylpropyl] hydrogen sulfate (CID 101160638) is [(1R,2R)-3-azido-2-bromo-1-phenylpropyl] hydrogen sulfate.
What is the SMILES notation for [(1R,2R)-3-azido-2-bromo-1-phenylpropyl] hydrogen sulfate?
The canonical SMILES for [(1R,2R)-3-azido-2-bromo-1-phenylpropyl] hydrogen sulfate is [N-]=[N+]=NC[C@@H](Br)[C@H](OS(=O)(=O)O)c1ccccc1.
What is the InChIKey of [(1R,2R)-3-azido-2-bromo-1-phenylpropyl] hydrogen sulfate?
The InChIKey is OUTQMGVFZANUEK-RKDXNWHRSA-N. The full InChI is InChI=1S/C9H10BrN3O4S/c10-8(6-12-13-11)9(17-18(14,15)16)7-4-2-1-3-5-7/h1-5,8-9H,6H2,(H,14,15,16)/t8-,9-/m1/s1.
What are the key properties of [(1R,2R)-3-azido-2-bromo-1-phenylpropyl] hydrogen sulfate?
[(1R,2R)-3-azido-2-bromo-1-phenylpropyl] hydrogen sulfate has a molecular weight of 336.17 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R)-3-azido-2-bromo-1-phenylpropyl] hydrogen sulfate is sourced from PubChem (CID 101160638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).