sodium;4-methylbenzenesulfonic acid;azide

C7H8N3NaO3S — CID 172780607

IUPACsodium;4-methylbenzenesulfonic acid;azide
SMILESCc1ccc(S(=O)(=O)O)cc1.[N-]=[N+]=[N-].[Na+]
InChIInChI=1S/C7H8O3S.N3.Na/c1-6-2-4-7(5-3-6)11(8,9)10;1-3-2;/h2-5H,1H3,(H,8,9,10);;/q;-1;+1
InChIKeyOEWIEXAZRGAZST-UHFFFAOYSA-N
MW237.22 g/mol
LogP-0.89
Rot. Bonds1

About sodium;4-methylbenzenesulfonic acid;azide

sodium;4-methylbenzenesulfonic acid;azide (PubChem CID 172780607) has the molecular formula C7H8N3NaO3S and a molecular weight of 237.22 g/mol. Its IUPAC name is sodium;4-methylbenzenesulfonic acid;azide.

Molecular Properties

Compound Namesodium;4-methylbenzenesulfonic acid;azide
PubChem CID172780607
Molecular FormulaC7H8N3NaO3S
Molecular Weight237.22 g/mol
Exact Mass237.02
IUPAC Namesodium;4-methylbenzenesulfonic acid;azide
SMILESCc1ccc(S(=O)(=O)O)cc1.[N-]=[N+]=[N-].[Na+]
InChIInChI=1S/C7H8O3S.N3.Na/c1-6-2-4-7(5-3-6)11(8,9)10;1-3-2;/h2-5H,1H3,(H,8,9,10);;/q;-1;+1
InChIKeyOEWIEXAZRGAZST-UHFFFAOYSA-N
XLogP-0.89
TPSA113.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.22
LogP ≤ 5-0.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

CID 87782180
CID 87782180
4-methylbenzenesulfonic acid
CID 157221593
4-methylbenzenesulfonic acid;hydrobromide
CID 87724042
λ2-stannane;4-methylbenzenesulfonic acid
CID 173313269
CID 6371597
CID 6371597
azane;4-methylbenzenesulfonic acid;hydrate
CID 87973171
ethene;bis(4-methylbenzenesulfonic acid)
CID 175141625
methanol;4-methylbenzenesulfonic acid;nickel
CID 162157785
benzene;4-methylbenzenesulfonic acid
CID 22637252
(125I)iodomethane;4-methylbenzenesulfonic acid
CID 158752448
azidoethane;4-methylbenzenesulfonic acid
CID 175041595
bis(cyclopentane);bis(4-methylbenzenesulfonic acid);titanium(2+)
CID 23230882

Frequently Asked Questions

What is the IUPAC name of sodium;4-methylbenzenesulfonic acid;azide?
The IUPAC name of sodium;4-methylbenzenesulfonic acid;azide (CID 172780607) is sodium;4-methylbenzenesulfonic acid;azide.
What is the SMILES notation for sodium;4-methylbenzenesulfonic acid;azide?
The canonical SMILES for sodium;4-methylbenzenesulfonic acid;azide is Cc1ccc(S(=O)(=O)O)cc1.[N-]=[N+]=[N-].[Na+].
What is the InChIKey of sodium;4-methylbenzenesulfonic acid;azide?
The InChIKey is OEWIEXAZRGAZST-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O3S.N3.Na/c1-6-2-4-7(5-3-6)11(8,9)10;1-3-2;/h2-5H,1H3,(H,8,9,10);;/q;-1;+1.
What are the key properties of sodium;4-methylbenzenesulfonic acid;azide?
sodium;4-methylbenzenesulfonic acid;azide has a molecular weight of 237.22 g/mol, XLogP of -0.89, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;4-methylbenzenesulfonic acid;azide is sourced from PubChem (CID 172780607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).