[(2R)-2-(azidomethyl)-4-(4-bromophenyl)butyl] methanesulfonate

C12H16BrN3O3S — CID 54373516

IUPAC[(2R)-2-(azidomethyl)-4-(4-bromophenyl)butyl] methanesulfonate
SMILESCS(=O)(=O)OC[C@H](CCc1ccc(Br)cc1)CN=[N+]=[N-]
InChIInChI=1S/C12H16BrN3O3S/c1-20(17,18)19-9-11(8-15-16-14)3-2-10-4-6-12(13)7-5-10/h4-7,11H,2-3,8-9H2,1H3/t11-/m1/s1
InChIKeyUUWIXSHRSWGDKI-LLVKDONJSA-N
MW362.25 g/mol
LogP3.28
Rot. Bonds8

About [(2R)-2-(azidomethyl)-4-(4-bromophenyl)butyl] methanesulfonate

[(2R)-2-(azidomethyl)-4-(4-bromophenyl)butyl] methanesulfonate (PubChem CID 54373516) has the molecular formula C12H16BrN3O3S and a molecular weight of 362.25 g/mol. Its IUPAC name is [(2R)-2-(azidomethyl)-4-(4-bromophenyl)butyl] methanesulfonate.

Molecular Properties

Compound Name[(2R)-2-(azidomethyl)-4-(4-bromophenyl)butyl] methanesulfonate
PubChem CID54373516
Molecular FormulaC12H16BrN3O3S
Molecular Weight362.25 g/mol
Exact Mass361.01
IUPAC Name[(2R)-2-(azidomethyl)-4-(4-bromophenyl)butyl] methanesulfonate
SMILESCS(=O)(=O)OC[C@H](CCc1ccc(Br)cc1)CN=[N+]=[N-]
InChIInChI=1S/C12H16BrN3O3S/c1-20(17,18)19-9-11(8-15-16-14)3-2-10-4-6-12(13)7-5-10/h4-7,11H,2-3,8-9H2,1H3/t11-/m1/s1
InChIKeyUUWIXSHRSWGDKI-LLVKDONJSA-N
XLogP3.28
TPSA92.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.25
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', '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'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R)-2-(azidomethyl)-4-(4-bromophenyl)butyl] methanesulfonate?
The IUPAC name of [(2R)-2-(azidomethyl)-4-(4-bromophenyl)butyl] methanesulfonate (CID 54373516) is [(2R)-2-(azidomethyl)-4-(4-bromophenyl)butyl] methanesulfonate.
What is the SMILES notation for [(2R)-2-(azidomethyl)-4-(4-bromophenyl)butyl] methanesulfonate?
The canonical SMILES for [(2R)-2-(azidomethyl)-4-(4-bromophenyl)butyl] methanesulfonate is CS(=O)(=O)OC[C@H](CCc1ccc(Br)cc1)CN=[N+]=[N-].
What is the InChIKey of [(2R)-2-(azidomethyl)-4-(4-bromophenyl)butyl] methanesulfonate?
The InChIKey is UUWIXSHRSWGDKI-LLVKDONJSA-N. The full InChI is InChI=1S/C12H16BrN3O3S/c1-20(17,18)19-9-11(8-15-16-14)3-2-10-4-6-12(13)7-5-10/h4-7,11H,2-3,8-9H2,1H3/t11-/m1/s1.
What are the key properties of [(2R)-2-(azidomethyl)-4-(4-bromophenyl)butyl] methanesulfonate?
[(2R)-2-(azidomethyl)-4-(4-bromophenyl)butyl] methanesulfonate has a molecular weight of 362.25 g/mol, XLogP of 3.28, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-(azidomethyl)-4-(4-bromophenyl)butyl] methanesulfonate is sourced from PubChem (CID 54373516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).