phenyl 3-azido-4-methylbenzenesulfonate

C13H11N3O3S — CID 169326062

IUPACphenyl 3-azido-4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccccc2)cc1N=[N+]=[N-]
InChIInChI=1S/C13H11N3O3S/c1-10-7-8-12(9-13(10)15-16-14)20(17,18)19-11-5-3-2-4-6-11/h2-9H,1H3
InChIKeyRKJUOEUNZQEIJI-UHFFFAOYSA-N
MW289.32 g/mol
LogP3.70
Rot. Bonds4

About phenyl 3-azido-4-methylbenzenesulfonate

phenyl 3-azido-4-methylbenzenesulfonate (PubChem CID 169326062) has the molecular formula C13H11N3O3S and a molecular weight of 289.32 g/mol. Its IUPAC name is phenyl 3-azido-4-methylbenzenesulfonate.

Molecular Properties

Compound Namephenyl 3-azido-4-methylbenzenesulfonate
PubChem CID169326062
Molecular FormulaC13H11N3O3S
Molecular Weight289.32 g/mol
Exact Mass289.05
IUPAC Namephenyl 3-azido-4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccccc2)cc1N=[N+]=[N-]
InChIInChI=1S/C13H11N3O3S/c1-10-7-8-12(9-13(10)15-16-14)20(17,18)19-11-5-3-2-4-6-11/h2-9H,1H3
InChIKeyRKJUOEUNZQEIJI-UHFFFAOYSA-N
XLogP3.70
TPSA92.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.32
LogP ≤ 53.70
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 phenyl 3-azido-4-methylbenzenesulfonate?
The IUPAC name of phenyl 3-azido-4-methylbenzenesulfonate (CID 169326062) is phenyl 3-azido-4-methylbenzenesulfonate.
What is the SMILES notation for phenyl 3-azido-4-methylbenzenesulfonate?
The canonical SMILES for phenyl 3-azido-4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2ccccc2)cc1N=[N+]=[N-].
What is the InChIKey of phenyl 3-azido-4-methylbenzenesulfonate?
The InChIKey is RKJUOEUNZQEIJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O3S/c1-10-7-8-12(9-13(10)15-16-14)20(17,18)19-11-5-3-2-4-6-11/h2-9H,1H3.
What are the key properties of phenyl 3-azido-4-methylbenzenesulfonate?
phenyl 3-azido-4-methylbenzenesulfonate has a molecular weight of 289.32 g/mol, XLogP of 3.70, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 3-azido-4-methylbenzenesulfonate is sourced from PubChem (CID 169326062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).