4-[(4-amino-3-tert-butyl-5-methylphenyl)diazenyl]benzenesulfonic acid

C17H21N3O3S — CID 87788672

IUPAC4-[(4-amino-3-tert-butyl-5-methylphenyl)diazenyl]benzenesulfonic acid
SMILESCc1cc(/N=N/c2ccc(S(=O)(=O)O)cc2)cc(C(C)(C)C)c1N
InChIInChI=1S/C17H21N3O3S/c1-11-9-13(10-15(16(11)18)17(2,3)4)20-19-12-5-7-14(8-6-12)24(21,22)23/h5-10H,18H2,1-4H3,(H,21,22,23)/b20-19+
InChIKeyBXUZESVSRRBTHD-FMQUCBEESA-N
MW347.44 g/mol
LogP4.54
Rot. Bonds3

About 4-[(4-amino-3-tert-butyl-5-methylphenyl)diazenyl]benzenesulfonic acid

4-[(4-amino-3-tert-butyl-5-methylphenyl)diazenyl]benzenesulfonic acid (PubChem CID 87788672) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is 4-[(4-amino-3-tert-butyl-5-methylphenyl)diazenyl]benzenesulfonic acid.

Molecular Properties

Compound Name4-[(4-amino-3-tert-butyl-5-methylphenyl)diazenyl]benzenesulfonic acid
PubChem CID87788672
Molecular FormulaC17H21N3O3S
Molecular Weight347.44 g/mol
Exact Mass347.13
IUPAC Name4-[(4-amino-3-tert-butyl-5-methylphenyl)diazenyl]benzenesulfonic acid
SMILESCc1cc(/N=N/c2ccc(S(=O)(=O)O)cc2)cc(C(C)(C)C)c1N
InChIInChI=1S/C17H21N3O3S/c1-11-9-13(10-15(16(11)18)17(2,3)4)20-19-12-5-7-14(8-6-12)24(21,22)23/h5-10H,18H2,1-4H3,(H,21,22,23)/b20-19+
InChIKeyBXUZESVSRRBTHD-FMQUCBEESA-N
XLogP4.54
TPSA105.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 54.54
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-[(4-amino-3-methyl-5-propan-2-ylphenyl)diazenyl]benzenesulfonic acid
CID 87788402
4-[(2,4-diamino-5-methyl-3-phenyldiazenylphenyl)diazenyl]benzenesulfonic acid
CID 3019547
CID 131884354
CID 131884354
6-[(4-hydroxy-3,5-dimethylphenyl)diazenyl]naphthalene-2-sulfonic acid
CID 136742455
5-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]-2-[(E)-2-[2-sulfo-4-[[3-sulfo-4-[(E)-2-[2-sulfo-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]phenyl]ethenyl]phenyl]diazenyl]phenyl]ethenyl]benzenesulfonic acid
CID 100952538
sodium 4-[(3-tert-butyl-4-hydroxyphenyl)diazenyl]benzenesulfonate
CID 137193892
sodium 4,5-dimethyl-2-[(4-sulfophenyl)diazenyl]phenolate
CID 101119897
4-[[4-(methylamino)phenyl]diazenyl]benzenesulfonic acid
CID 54536632
4-[(2-amino-4-methyl-6-oxo-1H-pyrimidin-5-yl)diazenyl]benzenesulfonic acid
CID 135508279
4-[(4-tert-butylphenyl)diazenyl]-3-hydroxynaphthalene-2,7-disulfonic acid
CID 136912425
CID 137180855
CID 137180855
4-methoxy-2-methyl-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid
CID 89359765

Frequently Asked Questions

What is the IUPAC name of 4-[(4-amino-3-tert-butyl-5-methylphenyl)diazenyl]benzenesulfonic acid?
The IUPAC name of 4-[(4-amino-3-tert-butyl-5-methylphenyl)diazenyl]benzenesulfonic acid (CID 87788672) is 4-[(4-amino-3-tert-butyl-5-methylphenyl)diazenyl]benzenesulfonic acid.
What is the SMILES notation for 4-[(4-amino-3-tert-butyl-5-methylphenyl)diazenyl]benzenesulfonic acid?
The canonical SMILES for 4-[(4-amino-3-tert-butyl-5-methylphenyl)diazenyl]benzenesulfonic acid is Cc1cc(/N=N/c2ccc(S(=O)(=O)O)cc2)cc(C(C)(C)C)c1N.
What is the InChIKey of 4-[(4-amino-3-tert-butyl-5-methylphenyl)diazenyl]benzenesulfonic acid?
The InChIKey is BXUZESVSRRBTHD-FMQUCBEESA-N. The full InChI is InChI=1S/C17H21N3O3S/c1-11-9-13(10-15(16(11)18)17(2,3)4)20-19-12-5-7-14(8-6-12)24(21,22)23/h5-10H,18H2,1-4H3,(H,21,22,23)/b20-19+.
What are the key properties of 4-[(4-amino-3-tert-butyl-5-methylphenyl)diazenyl]benzenesulfonic acid?
4-[(4-amino-3-tert-butyl-5-methylphenyl)diazenyl]benzenesulfonic acid has a molecular weight of 347.44 g/mol, XLogP of 4.54, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-amino-3-tert-butyl-5-methylphenyl)diazenyl]benzenesulfonic acid is sourced from PubChem (CID 87788672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).