sodium 4-[(4-amino-5-methoxy-2-methylphenyl)diazenyl]benzenesulfonate

C14H14N3NaO4S — CID 23673642

IUPACsodium 4-[(4-amino-5-methoxy-2-methylphenyl)diazenyl]benzenesulfonate
SMILESCOc1cc(/N=N/c2ccc(S(=O)(=O)[O-])cc2)c(C)cc1N.[Na+]
InChIInChI=1S/C14H15N3O4S.Na/c1-9-7-12(15)14(21-2)8-13(9)17-16-10-3-5-11(6-4-10)22(18,19)20;/h3-8H,15H2,1-2H3,(H,18,19,20);/q;+1/p-1/b17-16+;
InChIKeyJDMWNDRLWBRPGG-CMBBICFISA-M
MW343.34 g/mol
LogP-0.09
Rot. Bonds4

About sodium 4-[(4-amino-5-methoxy-2-methylphenyl)diazenyl]benzenesulfonate

sodium 4-[(4-amino-5-methoxy-2-methylphenyl)diazenyl]benzenesulfonate (PubChem CID 23673642) has the molecular formula C14H14N3NaO4S and a molecular weight of 343.34 g/mol. Its IUPAC name is sodium 4-[(4-amino-5-methoxy-2-methylphenyl)diazenyl]benzenesulfonate.

Molecular Properties

Compound Namesodium 4-[(4-amino-5-methoxy-2-methylphenyl)diazenyl]benzenesulfonate
PubChem CID23673642
Molecular FormulaC14H14N3NaO4S
Molecular Weight343.34 g/mol
Exact Mass343.06
IUPAC Namesodium 4-[(4-amino-5-methoxy-2-methylphenyl)diazenyl]benzenesulfonate
SMILESCOc1cc(/N=N/c2ccc(S(=O)(=O)[O-])cc2)c(C)cc1N.[Na+]
InChIInChI=1S/C14H15N3O4S.Na/c1-9-7-12(15)14(21-2)8-13(9)17-16-10-3-5-11(6-4-10)22(18,19)20;/h3-8H,15H2,1-2H3,(H,18,19,20);/q;+1/p-1/b17-16+;
InChIKeyJDMWNDRLWBRPGG-CMBBICFISA-M
XLogP-0.09
TPSA117.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.34
LogP ≤ 5-0.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-5-methoxy-2-methylphenyl)diazenyl]benzenesulfonate?
The IUPAC name of sodium 4-[(4-amino-5-methoxy-2-methylphenyl)diazenyl]benzenesulfonate (CID 23673642) is sodium 4-[(4-amino-5-methoxy-2-methylphenyl)diazenyl]benzenesulfonate.
What is the SMILES notation for sodium 4-[(4-amino-5-methoxy-2-methylphenyl)diazenyl]benzenesulfonate?
The canonical SMILES for sodium 4-[(4-amino-5-methoxy-2-methylphenyl)diazenyl]benzenesulfonate is COc1cc(/N=N/c2ccc(S(=O)(=O)[O-])cc2)c(C)cc1N.[Na+].
What is the InChIKey of sodium 4-[(4-amino-5-methoxy-2-methylphenyl)diazenyl]benzenesulfonate?
The InChIKey is JDMWNDRLWBRPGG-CMBBICFISA-M. The full InChI is InChI=1S/C14H15N3O4S.Na/c1-9-7-12(15)14(21-2)8-13(9)17-16-10-3-5-11(6-4-10)22(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-5-methoxy-2-methylphenyl)diazenyl]benzenesulfonate?
sodium 4-[(4-amino-5-methoxy-2-methylphenyl)diazenyl]benzenesulfonate has a molecular weight of 343.34 g/mol, XLogP of -0.09, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-[(4-amino-5-methoxy-2-methylphenyl)diazenyl]benzenesulfonate is sourced from PubChem (CID 23673642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).