sodium 4-[(4-amino-2,5-dimethylphenyl)diazenyl]benzenesulfonate

C14H14N3NaO3S — CID 23665401

IUPACsodium 4-[(4-amino-2,5-dimethylphenyl)diazenyl]benzenesulfonate
SMILESCc1cc(/N=N/c2ccc(S(=O)(=O)[O-])cc2)c(C)cc1N.[Na+]
InChIInChI=1S/C14H15N3O3S.Na/c1-9-8-14(10(2)7-13(9)15)17-16-11-3-5-12(6-4-11)21(18,19)20;/h3-8H,15H2,1-2H3,(H,18,19,20);/q;+1/p-1/b17-16+;
InChIKeyBPFBDBDNMOWZMJ-CMBBICFISA-M
MW327.34 g/mol
LogP0.21
Rot. Bonds3

About sodium 4-[(4-amino-2,5-dimethylphenyl)diazenyl]benzenesulfonate

sodium 4-[(4-amino-2,5-dimethylphenyl)diazenyl]benzenesulfonate (PubChem CID 23665401) has the molecular formula C14H14N3NaO3S and a molecular weight of 327.34 g/mol. Its IUPAC name is sodium 4-[(4-amino-2,5-dimethylphenyl)diazenyl]benzenesulfonate.

Molecular Properties

Compound Namesodium 4-[(4-amino-2,5-dimethylphenyl)diazenyl]benzenesulfonate
PubChem CID23665401
Molecular FormulaC14H14N3NaO3S
Molecular Weight327.34 g/mol
Exact Mass327.07
IUPAC Namesodium 4-[(4-amino-2,5-dimethylphenyl)diazenyl]benzenesulfonate
SMILESCc1cc(/N=N/c2ccc(S(=O)(=O)[O-])cc2)c(C)cc1N.[Na+]
InChIInChI=1S/C14H15N3O3S.Na/c1-9-8-14(10(2)7-13(9)15)17-16-11-3-5-12(6-4-11)21(18,19)20;/h3-8H,15H2,1-2H3,(H,18,19,20);/q;+1/p-1/b17-16+;
InChIKeyBPFBDBDNMOWZMJ-CMBBICFISA-M
XLogP0.21
TPSA107.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 50.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium 4-[(4-amino-2,5-dimethylphenyl)diazenyl]benzenesulfonate?
The IUPAC name of sodium 4-[(4-amino-2,5-dimethylphenyl)diazenyl]benzenesulfonate (CID 23665401) is sodium 4-[(4-amino-2,5-dimethylphenyl)diazenyl]benzenesulfonate.
What is the SMILES notation for sodium 4-[(4-amino-2,5-dimethylphenyl)diazenyl]benzenesulfonate?
The canonical SMILES for sodium 4-[(4-amino-2,5-dimethylphenyl)diazenyl]benzenesulfonate is Cc1cc(/N=N/c2ccc(S(=O)(=O)[O-])cc2)c(C)cc1N.[Na+].
What is the InChIKey of sodium 4-[(4-amino-2,5-dimethylphenyl)diazenyl]benzenesulfonate?
The InChIKey is BPFBDBDNMOWZMJ-CMBBICFISA-M. The full InChI is InChI=1S/C14H15N3O3S.Na/c1-9-8-14(10(2)7-13(9)15)17-16-11-3-5-12(6-4-11)21(18,19)20;/h3-8H,15H2,1-2H3,(H,18,19,20);/q;+1/p-1/b17-16+;.
What are the key properties of sodium 4-[(4-amino-2,5-dimethylphenyl)diazenyl]benzenesulfonate?
sodium 4-[(4-amino-2,5-dimethylphenyl)diazenyl]benzenesulfonate has a molecular weight of 327.34 g/mol, XLogP of 0.21, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-[(4-amino-2,5-dimethylphenyl)diazenyl]benzenesulfonate is sourced from PubChem (CID 23665401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).