4-[(4-amino-3-methyl-5-propan-2-ylphenyl)diazenyl]benzenesulfonic acid

C16H19N3O3S — CID 87788402

IUPAC4-[(4-amino-3-methyl-5-propan-2-ylphenyl)diazenyl]benzenesulfonic acid
SMILESCc1cc(/N=N/c2ccc(S(=O)(=O)O)cc2)cc(C(C)C)c1N
InChIInChI=1S/C16H19N3O3S/c1-10(2)15-9-13(8-11(3)16(15)17)19-18-12-4-6-14(7-5-12)23(20,21)22/h4-10H,17H2,1-3H3,(H,20,21,22)/b19-18+
InChIKeyWRLSPVJTDVQGGG-VHEBQXMUSA-N
MW333.41 g/mol
LogP4.36
Rot. Bonds4

About 4-[(4-amino-3-methyl-5-propan-2-ylphenyl)diazenyl]benzenesulfonic acid

4-[(4-amino-3-methyl-5-propan-2-ylphenyl)diazenyl]benzenesulfonic acid (PubChem CID 87788402) has the molecular formula C16H19N3O3S and a molecular weight of 333.41 g/mol. Its IUPAC name is 4-[(4-amino-3-methyl-5-propan-2-ylphenyl)diazenyl]benzenesulfonic acid.

Molecular Properties

Compound Name4-[(4-amino-3-methyl-5-propan-2-ylphenyl)diazenyl]benzenesulfonic acid
PubChem CID87788402
Molecular FormulaC16H19N3O3S
Molecular Weight333.41 g/mol
Exact Mass333.11
IUPAC Name4-[(4-amino-3-methyl-5-propan-2-ylphenyl)diazenyl]benzenesulfonic acid
SMILESCc1cc(/N=N/c2ccc(S(=O)(=O)O)cc2)cc(C(C)C)c1N
InChIInChI=1S/C16H19N3O3S/c1-10(2)15-9-13(8-11(3)16(15)17)19-18-12-4-6-14(7-5-12)23(20,21)22/h4-10H,17H2,1-3H3,(H,20,21,22)/b19-18+
InChIKeyWRLSPVJTDVQGGG-VHEBQXMUSA-N
XLogP4.36
TPSA105.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 54.36
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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Frequently Asked Questions

What is the IUPAC name of 4-[(4-amino-3-methyl-5-propan-2-ylphenyl)diazenyl]benzenesulfonic acid?
The IUPAC name of 4-[(4-amino-3-methyl-5-propan-2-ylphenyl)diazenyl]benzenesulfonic acid (CID 87788402) is 4-[(4-amino-3-methyl-5-propan-2-ylphenyl)diazenyl]benzenesulfonic acid.
What is the SMILES notation for 4-[(4-amino-3-methyl-5-propan-2-ylphenyl)diazenyl]benzenesulfonic acid?
The canonical SMILES for 4-[(4-amino-3-methyl-5-propan-2-ylphenyl)diazenyl]benzenesulfonic acid is Cc1cc(/N=N/c2ccc(S(=O)(=O)O)cc2)cc(C(C)C)c1N.
What is the InChIKey of 4-[(4-amino-3-methyl-5-propan-2-ylphenyl)diazenyl]benzenesulfonic acid?
The InChIKey is WRLSPVJTDVQGGG-VHEBQXMUSA-N. The full InChI is InChI=1S/C16H19N3O3S/c1-10(2)15-9-13(8-11(3)16(15)17)19-18-12-4-6-14(7-5-12)23(20,21)22/h4-10H,17H2,1-3H3,(H,20,21,22)/b19-18+.
What are the key properties of 4-[(4-amino-3-methyl-5-propan-2-ylphenyl)diazenyl]benzenesulfonic acid?
4-[(4-amino-3-methyl-5-propan-2-ylphenyl)diazenyl]benzenesulfonic acid has a molecular weight of 333.41 g/mol, XLogP of 4.36, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-amino-3-methyl-5-propan-2-ylphenyl)diazenyl]benzenesulfonic acid is sourced from PubChem (CID 87788402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).