1-(2-azidoethylsulfonyl)-4-methoxybenzene

C9H11N3O3S — CID 61396962

IUPAC1-(2-azidoethylsulfonyl)-4-methoxybenzene
SMILESCOc1ccc(S(=O)(=O)CCN=[N+]=[N-])cc1
InChIInChI=1S/C9H11N3O3S/c1-15-8-2-4-9(5-3-8)16(13,14)7-6-11-12-10/h2-5H,6-7H2,1H3
InChIKeyWJMMINNURMTWGK-UHFFFAOYSA-N
MW241.27 g/mol
LogP1.78
Rot. Bonds5

About 1-(2-azidoethylsulfonyl)-4-methoxybenzene

1-(2-azidoethylsulfonyl)-4-methoxybenzene (PubChem CID 61396962) has the molecular formula C9H11N3O3S and a molecular weight of 241.27 g/mol. Its IUPAC name is 1-(2-azidoethylsulfonyl)-4-methoxybenzene.

Molecular Properties

Compound Name1-(2-azidoethylsulfonyl)-4-methoxybenzene
PubChem CID61396962
Molecular FormulaC9H11N3O3S
Molecular Weight241.27 g/mol
Exact Mass241.05
IUPAC Name1-(2-azidoethylsulfonyl)-4-methoxybenzene
SMILESCOc1ccc(S(=O)(=O)CCN=[N+]=[N-])cc1
InChIInChI=1S/C9H11N3O3S/c1-15-8-2-4-9(5-3-8)16(13,14)7-6-11-12-10/h2-5H,6-7H2,1H3
InChIKeyWJMMINNURMTWGK-UHFFFAOYSA-N
XLogP1.78
TPSA92.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.27
LogP ≤ 51.78
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'}

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Related Compounds

2-(2-azidoethylsulfonyl)naphthalene
CID 61396912
1-(3-azidopropylsulfonyl)-4-methylbenzene
CID 61397135
1-butylsulfonyl-4-methoxybenzene
CID 12696371
3-(4-methoxyphenyl)sulfonylpropan-1-ol
CID 18411970
[7-azido-1-(4-methoxyphenyl)sulfonylheptan-2-yl] carbonochloridate
CID 89428589
4-(4-methoxyphenyl)sulfonyl-2-methylbutan-2-amine
CID 117036317
1-methoxy-4-(3-phenylpropylsulfonyl)benzene
CID 54270820
(4-methoxyphenyl) 2-azidoacetate
CID 154028305
2-[2-(4-methoxyphenyl)sulfonylethylamino]ethanol
CID 139892733
2-[2-(4-methoxyphenyl)sulfonylethyl]oxirane
CID 162420097
1-methoxy-4-[4-(4-methoxyphenyl)sulfonylphenyl]sulfonylbenzene
CID 71186281
4-(2-azidoethylsulfonyl)-2-chloro-1-fluorobenzene
CID 61396929

Frequently Asked Questions

What is the IUPAC name of 1-(2-azidoethylsulfonyl)-4-methoxybenzene?
The IUPAC name of 1-(2-azidoethylsulfonyl)-4-methoxybenzene (CID 61396962) is 1-(2-azidoethylsulfonyl)-4-methoxybenzene.
What is the SMILES notation for 1-(2-azidoethylsulfonyl)-4-methoxybenzene?
The canonical SMILES for 1-(2-azidoethylsulfonyl)-4-methoxybenzene is COc1ccc(S(=O)(=O)CCN=[N+]=[N-])cc1.
What is the InChIKey of 1-(2-azidoethylsulfonyl)-4-methoxybenzene?
The InChIKey is WJMMINNURMTWGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O3S/c1-15-8-2-4-9(5-3-8)16(13,14)7-6-11-12-10/h2-5H,6-7H2,1H3.
What are the key properties of 1-(2-azidoethylsulfonyl)-4-methoxybenzene?
1-(2-azidoethylsulfonyl)-4-methoxybenzene has a molecular weight of 241.27 g/mol, XLogP of 1.78, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-azidoethylsulfonyl)-4-methoxybenzene is sourced from PubChem (CID 61396962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).