2-azido-4-methylbenzenesulfonic acid

C7H7N3O3S — CID 21159589

IUPAC2-azido-4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)c(N=[N+]=[N-])c1
InChIInChI=1S/C7H7N3O3S/c1-5-2-3-7(14(11,12)13)6(4-5)9-10-8/h2-4H,1H3,(H,11,12,13)
InChIKeyJLCDQWNSAIJUJF-UHFFFAOYSA-N
MW213.22 g/mol
LogP2.18
Rot. Bonds2

About 2-azido-4-methylbenzenesulfonic acid

2-azido-4-methylbenzenesulfonic acid (PubChem CID 21159589) has the molecular formula C7H7N3O3S and a molecular weight of 213.22 g/mol. Its IUPAC name is 2-azido-4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name2-azido-4-methylbenzenesulfonic acid
PubChem CID21159589
Molecular FormulaC7H7N3O3S
Molecular Weight213.22 g/mol
Exact Mass213.02
IUPAC Name2-azido-4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)c(N=[N+]=[N-])c1
InChIInChI=1S/C7H7N3O3S/c1-5-2-3-7(14(11,12)13)6(4-5)9-10-8/h2-4H,1H3,(H,11,12,13)
InChIKeyJLCDQWNSAIJUJF-UHFFFAOYSA-N
XLogP2.18
TPSA103.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.22
LogP ≤ 52.18
H-Bond Donors ≤ 51
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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-(diaminomethylideneamino)-4-methylbenzenesulfonic acid
CID 156788571
4-azido-2-methylbenzenesulfonic acid
CID 151456174
2-azido-5-(4-methylphenyl)sulfonyloxybenzenesulfonic acid
CID 169326018
2-[2-[2-(2-azidoethoxy)ethoxy]ethyl]-4-methylbenzenesulfonic acid
CID 163510455
2-azido-5-methylbenzaldehyde
CID 14085174
2-(fluoromethyl)-4-methylbenzenesulfonic acid
CID 87154688
2-amino-4-methylbenzenesulfonic acid;methanamine
CID 19738432
potassium 5-methyl-2-sulfophenolate
CID 101301357
2-azido-4-methylbenzonitrile
CID 80583819
2,5-dimethylbenzenesulfonic acid;ethane
CID 144520700
2,5-dimethylbenzenesulfonic acid;hydrochloride
CID 174425760
2,5-dimethylbenzenesulfonic acid;methane
CID 160542047

Frequently Asked Questions

What is the IUPAC name of 2-azido-4-methylbenzenesulfonic acid?
The IUPAC name of 2-azido-4-methylbenzenesulfonic acid (CID 21159589) is 2-azido-4-methylbenzenesulfonic acid.
What is the SMILES notation for 2-azido-4-methylbenzenesulfonic acid?
The canonical SMILES for 2-azido-4-methylbenzenesulfonic acid is Cc1ccc(S(=O)(=O)O)c(N=[N+]=[N-])c1.
What is the InChIKey of 2-azido-4-methylbenzenesulfonic acid?
The InChIKey is JLCDQWNSAIJUJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N3O3S/c1-5-2-3-7(14(11,12)13)6(4-5)9-10-8/h2-4H,1H3,(H,11,12,13).
What are the key properties of 2-azido-4-methylbenzenesulfonic acid?
2-azido-4-methylbenzenesulfonic acid has a molecular weight of 213.22 g/mol, XLogP of 2.18, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azido-4-methylbenzenesulfonic acid is sourced from PubChem (CID 21159589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).