sodium 4-[(4-amino-2-methylphenyl)diazenyl]-3-methylbenzenesulfonic acid

C14H15N3NaO3S+ — CID 54609884

IUPACsodium 4-[(4-amino-2-methylphenyl)diazenyl]-3-methylbenzenesulfonic acid
SMILESCc1cc(N)ccc1/N=N/c1ccc(S(=O)(=O)O)cc1C.[Na+]
InChIInChI=1S/C14H15N3O3S.Na/c1-9-7-11(15)3-5-13(9)16-17-14-6-4-12(8-10(14)2)21(18,19)20;/h3-8H,15H2,1-2H3,(H,18,19,20);/q;+1/b17-16+;
InChIKeyRSPKQQSDVVKWSC-CMBBICFISA-N
MW328.35 g/mol
LogP0.55
Rot. Bonds3

About sodium 4-[(4-amino-2-methylphenyl)diazenyl]-3-methylbenzenesulfonic acid

sodium 4-[(4-amino-2-methylphenyl)diazenyl]-3-methylbenzenesulfonic acid (PubChem CID 54609884) has the molecular formula C14H15N3NaO3S+ and a molecular weight of 328.35 g/mol. Its IUPAC name is sodium 4-[(4-amino-2-methylphenyl)diazenyl]-3-methylbenzenesulfonic acid.

Molecular Properties

Compound Namesodium 4-[(4-amino-2-methylphenyl)diazenyl]-3-methylbenzenesulfonic acid
PubChem CID54609884
Molecular FormulaC14H15N3NaO3S+
Molecular Weight328.35 g/mol
Exact Mass328.07
IUPAC Namesodium 4-[(4-amino-2-methylphenyl)diazenyl]-3-methylbenzenesulfonic acid
SMILESCc1cc(N)ccc1/N=N/c1ccc(S(=O)(=O)O)cc1C.[Na+]
InChIInChI=1S/C14H15N3O3S.Na/c1-9-7-11(15)3-5-13(9)16-17-14-6-4-12(8-10(14)2)21(18,19)20;/h3-8H,15H2,1-2H3,(H,18,19,20);/q;+1/b17-16+;
InChIKeyRSPKQQSDVVKWSC-CMBBICFISA-N
XLogP0.55
TPSA105.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.35
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Related Compounds

4-[(2,4-diaminophenyl)diazenyl]-3-methylbenzenesulfonic acid
CID 20764501
5-[(4-amino-2-methylphenyl)diazenyl]-8-[(2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
CID 54234900
4-[(4-amino-2-methylphenyl)diazenyl]-3-methylaniline
CID 21443876
2-amino-5-[(4-amino-2-methylphenyl)diazenyl]benzene-1,4-disulfonic acid
CID 154220394
4-[(4-amino-2-methylphenyl)diazenyl]benzenesulfonamide
CID 175543778
7-[(4-amino-2-methylphenyl)diazenyl]naphthalene-1,3,6-trisulfonic acid
CID 14618435
5-amino-2-[(4-amino-2-methylphenyl)diazenyl]benzenesulfonic acid;aniline;ethane
CID 144788097
CID 170843215
CID 170843215
4-[(4-aminophenyl)diazenyl]-3-methoxybenzenesulfonic acid
CID 88756347
8-[(4-amino-2,5-dimethoxyphenyl)diazenyl]-5-[(2-methyl-4-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
CID 137492596
3-[[4-[(4-amino-2-methylphenyl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]naphthalene-1,5-disulfonic acid;sulfur trioxide
CID 158495842
4-[(4-ethyl-2-methylphenyl)diazenyl]benzene-1,3-disulfonic acid
CID 20741785

Frequently Asked Questions

What is the IUPAC name of sodium 4-[(4-amino-2-methylphenyl)diazenyl]-3-methylbenzenesulfonic acid?
The IUPAC name of sodium 4-[(4-amino-2-methylphenyl)diazenyl]-3-methylbenzenesulfonic acid (CID 54609884) is sodium 4-[(4-amino-2-methylphenyl)diazenyl]-3-methylbenzenesulfonic acid.
What is the SMILES notation for sodium 4-[(4-amino-2-methylphenyl)diazenyl]-3-methylbenzenesulfonic acid?
The canonical SMILES for sodium 4-[(4-amino-2-methylphenyl)diazenyl]-3-methylbenzenesulfonic acid is Cc1cc(N)ccc1/N=N/c1ccc(S(=O)(=O)O)cc1C.[Na+].
What is the InChIKey of sodium 4-[(4-amino-2-methylphenyl)diazenyl]-3-methylbenzenesulfonic acid?
The InChIKey is RSPKQQSDVVKWSC-CMBBICFISA-N. The full InChI is InChI=1S/C14H15N3O3S.Na/c1-9-7-11(15)3-5-13(9)16-17-14-6-4-12(8-10(14)2)21(18,19)20;/h3-8H,15H2,1-2H3,(H,18,19,20);/q;+1/b17-16+;.
What are the key properties of sodium 4-[(4-amino-2-methylphenyl)diazenyl]-3-methylbenzenesulfonic acid?
sodium 4-[(4-amino-2-methylphenyl)diazenyl]-3-methylbenzenesulfonic acid has a molecular weight of 328.35 g/mol, XLogP of 0.55, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-[(4-amino-2-methylphenyl)diazenyl]-3-methylbenzenesulfonic acid is sourced from PubChem (CID 54609884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).