4-azido-2-methylbenzenesulfonic acid

C7H7N3O3S — CID 151456174

IUPAC4-azido-2-methylbenzenesulfonic acid
SMILESCc1cc(N=[N+]=[N-])ccc1S(=O)(=O)O
InChIInChI=1S/C7H7N3O3S/c1-5-4-6(9-10-8)2-3-7(5)14(11,12)13/h2-4H,1H3,(H,11,12,13)
InChIKeyPHMRKMJVGGTELD-UHFFFAOYSA-N
MW213.22 g/mol
LogP2.18
Rot. Bonds2

About 4-azido-2-methylbenzenesulfonic acid

4-azido-2-methylbenzenesulfonic acid (PubChem CID 151456174) has the molecular formula C7H7N3O3S and a molecular weight of 213.22 g/mol. Its IUPAC name is 4-azido-2-methylbenzenesulfonic acid.

Molecular Properties

Compound Name4-azido-2-methylbenzenesulfonic acid
PubChem CID151456174
Molecular FormulaC7H7N3O3S
Molecular Weight213.22 g/mol
Exact Mass213.02
IUPAC Name4-azido-2-methylbenzenesulfonic acid
SMILESCc1cc(N=[N+]=[N-])ccc1S(=O)(=O)O
InChIInChI=1S/C7H7N3O3S/c1-5-4-6(9-10-8)2-3-7(5)14(11,12)13/h2-4H,1H3,(H,11,12,13)
InChIKeyPHMRKMJVGGTELD-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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Frequently Asked Questions

What is the IUPAC name of 4-azido-2-methylbenzenesulfonic acid?
The IUPAC name of 4-azido-2-methylbenzenesulfonic acid (CID 151456174) is 4-azido-2-methylbenzenesulfonic acid.
What is the SMILES notation for 4-azido-2-methylbenzenesulfonic acid?
The canonical SMILES for 4-azido-2-methylbenzenesulfonic acid is Cc1cc(N=[N+]=[N-])ccc1S(=O)(=O)O.
What is the InChIKey of 4-azido-2-methylbenzenesulfonic acid?
The InChIKey is PHMRKMJVGGTELD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N3O3S/c1-5-4-6(9-10-8)2-3-7(5)14(11,12)13/h2-4H,1H3,(H,11,12,13).
What are the key properties of 4-azido-2-methylbenzenesulfonic acid?
4-azido-2-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 4-azido-2-methylbenzenesulfonic acid is sourced from PubChem (CID 151456174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).