2-azido-5-(4-methylphenyl)sulfonyloxybenzenesulfonic acid

C13H11N3O6S2 — CID 169326018

IUPAC2-azido-5-(4-methylphenyl)sulfonyloxybenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)Oc2ccc(N=[N+]=[N-])c(S(=O)(=O)O)c2)cc1
InChIInChI=1S/C13H11N3O6S2/c1-9-2-5-11(6-3-9)24(20,21)22-10-4-7-12(15-16-14)13(8-10)23(17,18)19/h2-8H,1H3,(H,17,18,19)
InChIKeyJSQCAVLDGFJGGY-UHFFFAOYSA-N
MW369.38 g/mol
LogP2.95
Rot. Bonds5

About 2-azido-5-(4-methylphenyl)sulfonyloxybenzenesulfonic acid

2-azido-5-(4-methylphenyl)sulfonyloxybenzenesulfonic acid (PubChem CID 169326018) has the molecular formula C13H11N3O6S2 and a molecular weight of 369.38 g/mol. Its IUPAC name is 2-azido-5-(4-methylphenyl)sulfonyloxybenzenesulfonic acid.

Molecular Properties

Compound Name2-azido-5-(4-methylphenyl)sulfonyloxybenzenesulfonic acid
PubChem CID169326018
Molecular FormulaC13H11N3O6S2
Molecular Weight369.38 g/mol
Exact Mass369.01
IUPAC Name2-azido-5-(4-methylphenyl)sulfonyloxybenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)Oc2ccc(N=[N+]=[N-])c(S(=O)(=O)O)c2)cc1
InChIInChI=1S/C13H11N3O6S2/c1-9-2-5-11(6-3-9)24(20,21)22-10-4-7-12(15-16-14)13(8-10)23(17,18)19/h2-8H,1H3,(H,17,18,19)
InChIKeyJSQCAVLDGFJGGY-UHFFFAOYSA-N
XLogP2.95
TPSA146.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.38
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 2-azido-5-(4-methylphenyl)sulfonyloxybenzenesulfonic acid?
The IUPAC name of 2-azido-5-(4-methylphenyl)sulfonyloxybenzenesulfonic acid (CID 169326018) is 2-azido-5-(4-methylphenyl)sulfonyloxybenzenesulfonic acid.
What is the SMILES notation for 2-azido-5-(4-methylphenyl)sulfonyloxybenzenesulfonic acid?
The canonical SMILES for 2-azido-5-(4-methylphenyl)sulfonyloxybenzenesulfonic acid is Cc1ccc(S(=O)(=O)Oc2ccc(N=[N+]=[N-])c(S(=O)(=O)O)c2)cc1.
What is the InChIKey of 2-azido-5-(4-methylphenyl)sulfonyloxybenzenesulfonic acid?
The InChIKey is JSQCAVLDGFJGGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O6S2/c1-9-2-5-11(6-3-9)24(20,21)22-10-4-7-12(15-16-14)13(8-10)23(17,18)19/h2-8H,1H3,(H,17,18,19).
What are the key properties of 2-azido-5-(4-methylphenyl)sulfonyloxybenzenesulfonic acid?
2-azido-5-(4-methylphenyl)sulfonyloxybenzenesulfonic acid has a molecular weight of 369.38 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azido-5-(4-methylphenyl)sulfonyloxybenzenesulfonic acid is sourced from PubChem (CID 169326018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).