1-(2-azidoethylsulfonyl)-3-methylbenzene

C9H11N3O2S — CID 55138777

IUPAC1-(2-azidoethylsulfonyl)-3-methylbenzene
SMILESCc1cccc(S(=O)(=O)CCN=[N+]=[N-])c1
InChIInChI=1S/C9H11N3O2S/c1-8-3-2-4-9(7-8)15(13,14)6-5-11-12-10/h2-4,7H,5-6H2,1H3
InChIKeySSIQNZSODJMOAT-UHFFFAOYSA-N
MW225.27 g/mol
LogP2.08
Rot. Bonds4

About 1-(2-azidoethylsulfonyl)-3-methylbenzene

1-(2-azidoethylsulfonyl)-3-methylbenzene (PubChem CID 55138777) has the molecular formula C9H11N3O2S and a molecular weight of 225.27 g/mol. Its IUPAC name is 1-(2-azidoethylsulfonyl)-3-methylbenzene.

Molecular Properties

Compound Name1-(2-azidoethylsulfonyl)-3-methylbenzene
PubChem CID55138777
Molecular FormulaC9H11N3O2S
Molecular Weight225.27 g/mol
Exact Mass225.06
IUPAC Name1-(2-azidoethylsulfonyl)-3-methylbenzene
SMILESCc1cccc(S(=O)(=O)CCN=[N+]=[N-])c1
InChIInChI=1S/C9H11N3O2S/c1-8-3-2-4-9(7-8)15(13,14)6-5-11-12-10/h2-4,7H,5-6H2,1H3
InChIKeySSIQNZSODJMOAT-UHFFFAOYSA-N
XLogP2.08
TPSA82.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.27
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(3-chloropropylsulfonyl)-3-methylbenzene
CID 21272204
1-(2-ethoxyethylsulfonyl)-3-methylbenzene
CID 91509365
1-(3-azidopropylsulfonylmethyl)-3-methylbenzene
CID 62766412
1-(2-azidoethylsulfonyl)-4-bromobenzene
CID 61374961
1-(2-azidoethylsulfonyl)-4-methoxybenzene
CID 61396962
4-(2-azidoethylsulfonyl)-2-chloro-1-fluorobenzene
CID 61396929
2-(3-methylphenyl)sulfonylethyl phosphono hydrogen phosphate
CID 139571018
diazomethane;bis(3-methylbenzenesulfonic acid)
CID 160752493
1-methyl-3-prop-2-ynylsulfonylbenzene
CID 82368810
3-(3-methylphenyl)sulfonyl-N-propan-2-ylpropan-1-amine
CID 64675077

Frequently Asked Questions

What is the IUPAC name of 1-(2-azidoethylsulfonyl)-3-methylbenzene?
The IUPAC name of 1-(2-azidoethylsulfonyl)-3-methylbenzene (CID 55138777) is 1-(2-azidoethylsulfonyl)-3-methylbenzene.
What is the SMILES notation for 1-(2-azidoethylsulfonyl)-3-methylbenzene?
The canonical SMILES for 1-(2-azidoethylsulfonyl)-3-methylbenzene is Cc1cccc(S(=O)(=O)CCN=[N+]=[N-])c1.
What is the InChIKey of 1-(2-azidoethylsulfonyl)-3-methylbenzene?
The InChIKey is SSIQNZSODJMOAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O2S/c1-8-3-2-4-9(7-8)15(13,14)6-5-11-12-10/h2-4,7H,5-6H2,1H3.
What are the key properties of 1-(2-azidoethylsulfonyl)-3-methylbenzene?
1-(2-azidoethylsulfonyl)-3-methylbenzene has a molecular weight of 225.27 g/mol, XLogP of 2.08, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-azidoethylsulfonyl)-3-methylbenzene is sourced from PubChem (CID 55138777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).