1-azidohexyl 4-methylbenzenesulfonate

C13H19N3O3S — CID 170166994

IUPAC1-azidohexyl 4-methylbenzenesulfonate
SMILESCCCCCC(N=[N+]=[N-])OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C13H19N3O3S/c1-3-4-5-6-13(15-16-14)19-20(17,18)12-9-7-11(2)8-10-12/h7-10,13H,3-6H2,1-2H3
InChIKeyMJIJXUIIGYWUMF-UHFFFAOYSA-N
MW297.38 g/mol
LogP3.92
Rot. Bonds8

About 1-azidohexyl 4-methylbenzenesulfonate

1-azidohexyl 4-methylbenzenesulfonate (PubChem CID 170166994) has the molecular formula C13H19N3O3S and a molecular weight of 297.38 g/mol. Its IUPAC name is 1-azidohexyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name1-azidohexyl 4-methylbenzenesulfonate
PubChem CID170166994
Molecular FormulaC13H19N3O3S
Molecular Weight297.38 g/mol
Exact Mass297.11
IUPAC Name1-azidohexyl 4-methylbenzenesulfonate
SMILESCCCCCC(N=[N+]=[N-])OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C13H19N3O3S/c1-3-4-5-6-13(15-16-14)19-20(17,18)12-9-7-11(2)8-10-12/h7-10,13H,3-6H2,1-2H3
InChIKeyMJIJXUIIGYWUMF-UHFFFAOYSA-N
XLogP3.92
TPSA92.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Related Compounds

14-(4-methylphenyl)sulfonyloxytetracosan-11-yl 4-methylbenzenesulfonate
CID 169082831
1-[(2R)-heptan-2-yl]sulfonyl-4-methylbenzene
CID 132821411
1-hydroxydecyl 4-methylbenzenesulfonate
CID 22601185
decan-4-yl 4-methylbenzenesulfonate
CID 73009260
[(1S)-1-methoxyheptyl] 4-methylbenzenesulfonate
CID 134880951
[(2R)-1-phenyloctan-2-yl] 4-methylbenzenesulfonate
CID 102412656
(2R)-2-(4-methylphenyl)sulfonyloxyhexanoic acid
CID 87372485
1-phenylnonan-3-yl 4-methylbenzenesulfonate
CID 102579400
[(1R)-1-hydroxybutyl] 4-methylbenzenesulfonate
CID 87258202
[(2S,4S,5S)-1-[4-[(2S,4S,5S)-4,5-dihydroxy-2-(4-methylphenyl)sulfonyloxydecoxy]phenoxy]-4,5-dihydroxydecan-2-yl] 4-methylbenzenesulfonate
CID 10795411
[(2R)-2-hydroxydecyl] 4-methylbenzenesulfonate
CID 10019415
[(4S)-4-methyloctadecyl] 4-methylbenzenesulfonate
CID 10741687

Frequently Asked Questions

What is the IUPAC name of 1-azidohexyl 4-methylbenzenesulfonate?
The IUPAC name of 1-azidohexyl 4-methylbenzenesulfonate (CID 170166994) is 1-azidohexyl 4-methylbenzenesulfonate.
What is the SMILES notation for 1-azidohexyl 4-methylbenzenesulfonate?
The canonical SMILES for 1-azidohexyl 4-methylbenzenesulfonate is CCCCCC(N=[N+]=[N-])OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 1-azidohexyl 4-methylbenzenesulfonate?
The InChIKey is MJIJXUIIGYWUMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3S/c1-3-4-5-6-13(15-16-14)19-20(17,18)12-9-7-11(2)8-10-12/h7-10,13H,3-6H2,1-2H3.
What are the key properties of 1-azidohexyl 4-methylbenzenesulfonate?
1-azidohexyl 4-methylbenzenesulfonate has a molecular weight of 297.38 g/mol, XLogP of 3.92, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azidohexyl 4-methylbenzenesulfonate is sourced from PubChem (CID 170166994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).