tert-butyl 2-[4-(3-azidopropoxy)phenyl]sulfonyloxyacetate

C15H21N3O6S — CID 155294567

IUPACtert-butyl 2-[4-(3-azidopropoxy)phenyl]sulfonyloxyacetate
SMILESCC(C)(C)OC(=O)COS(=O)(=O)c1ccc(OCCCN=[N+]=[N-])cc1
InChIInChI=1S/C15H21N3O6S/c1-15(2,3)24-14(19)11-23-25(20,21)13-7-5-12(6-8-13)22-10-4-9-17-18-16/h5-8H,4,9-11H2,1-3H3
InChIKeyWDEWTAJTQLPSEO-UHFFFAOYSA-N
MW371.42 g/mol
LogP2.81
Rot. Bonds9

About tert-butyl 2-[4-(3-azidopropoxy)phenyl]sulfonyloxyacetate

tert-butyl 2-[4-(3-azidopropoxy)phenyl]sulfonyloxyacetate (PubChem CID 155294567) has the molecular formula C15H21N3O6S and a molecular weight of 371.42 g/mol. Its IUPAC name is tert-butyl 2-[4-(3-azidopropoxy)phenyl]sulfonyloxyacetate.

Molecular Properties

Compound Nametert-butyl 2-[4-(3-azidopropoxy)phenyl]sulfonyloxyacetate
PubChem CID155294567
Molecular FormulaC15H21N3O6S
Molecular Weight371.42 g/mol
Exact Mass371.12
IUPAC Nametert-butyl 2-[4-(3-azidopropoxy)phenyl]sulfonyloxyacetate
SMILESCC(C)(C)OC(=O)COS(=O)(=O)c1ccc(OCCCN=[N+]=[N-])cc1
InChIInChI=1S/C15H21N3O6S/c1-15(2,3)24-14(19)11-23-25(20,21)13-7-5-12(6-8-13)22-10-4-9-17-18-16/h5-8H,4,9-11H2,1-3H3
InChIKeyWDEWTAJTQLPSEO-UHFFFAOYSA-N
XLogP2.81
TPSA127.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.42
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 tert-butyl 2-[4-(3-azidopropoxy)phenyl]sulfonyloxyacetate?
The IUPAC name of tert-butyl 2-[4-(3-azidopropoxy)phenyl]sulfonyloxyacetate (CID 155294567) is tert-butyl 2-[4-(3-azidopropoxy)phenyl]sulfonyloxyacetate.
What is the SMILES notation for tert-butyl 2-[4-(3-azidopropoxy)phenyl]sulfonyloxyacetate?
The canonical SMILES for tert-butyl 2-[4-(3-azidopropoxy)phenyl]sulfonyloxyacetate is CC(C)(C)OC(=O)COS(=O)(=O)c1ccc(OCCCN=[N+]=[N-])cc1.
What is the InChIKey of tert-butyl 2-[4-(3-azidopropoxy)phenyl]sulfonyloxyacetate?
The InChIKey is WDEWTAJTQLPSEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O6S/c1-15(2,3)24-14(19)11-23-25(20,21)13-7-5-12(6-8-13)22-10-4-9-17-18-16/h5-8H,4,9-11H2,1-3H3.
What are the key properties of tert-butyl 2-[4-(3-azidopropoxy)phenyl]sulfonyloxyacetate?
tert-butyl 2-[4-(3-azidopropoxy)phenyl]sulfonyloxyacetate has a molecular weight of 371.42 g/mol, XLogP of 2.81, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-(3-azidopropoxy)phenyl]sulfonyloxyacetate is sourced from PubChem (CID 155294567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).