3-[[4-amino-3-(3-sulfopropoxy)phenyl]diazenyl]benzoic acid

C16H17N3O6S — CID 59319169

IUPAC3-[[4-amino-3-(3-sulfopropoxy)phenyl]diazenyl]benzoic acid
SMILESNc1ccc(/N=N/c2cccc(C(=O)O)c2)cc1OCCCS(=O)(=O)O
InChIInChI=1S/C16H17N3O6S/c17-14-6-5-13(10-15(14)25-7-2-8-26(22,23)24)19-18-12-4-1-3-11(9-12)16(20)21/h1,3-6,9-10H,2,7-8,17H2,(H,20,21)(H,22,23,24)/b19-18+
InChIKeyYBMUEGCHOINOJQ-VHEBQXMUSA-N
MW379.39 g/mol
LogP3.04
Rot. Bonds8

About 3-[[4-amino-3-(3-sulfopropoxy)phenyl]diazenyl]benzoic acid

3-[[4-amino-3-(3-sulfopropoxy)phenyl]diazenyl]benzoic acid (PubChem CID 59319169) has the molecular formula C16H17N3O6S and a molecular weight of 379.39 g/mol. Its IUPAC name is 3-[[4-amino-3-(3-sulfopropoxy)phenyl]diazenyl]benzoic acid.

Molecular Properties

Compound Name3-[[4-amino-3-(3-sulfopropoxy)phenyl]diazenyl]benzoic acid
PubChem CID59319169
Molecular FormulaC16H17N3O6S
Molecular Weight379.39 g/mol
Exact Mass379.08
IUPAC Name3-[[4-amino-3-(3-sulfopropoxy)phenyl]diazenyl]benzoic acid
SMILESNc1ccc(/N=N/c2cccc(C(=O)O)c2)cc1OCCCS(=O)(=O)O
InChIInChI=1S/C16H17N3O6S/c17-14-6-5-13(10-15(14)25-7-2-8-26(22,23)24)19-18-12-4-1-3-11(9-12)16(20)21/h1,3-6,9-10H,2,7-8,17H2,(H,20,21)(H,22,23,24)/b19-18+
InChIKeyYBMUEGCHOINOJQ-VHEBQXMUSA-N
XLogP3.04
TPSA151.64 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.39
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 3-[[4-amino-3-(3-sulfopropoxy)phenyl]diazenyl]benzoic acid?
The IUPAC name of 3-[[4-amino-3-(3-sulfopropoxy)phenyl]diazenyl]benzoic acid (CID 59319169) is 3-[[4-amino-3-(3-sulfopropoxy)phenyl]diazenyl]benzoic acid.
What is the SMILES notation for 3-[[4-amino-3-(3-sulfopropoxy)phenyl]diazenyl]benzoic acid?
The canonical SMILES for 3-[[4-amino-3-(3-sulfopropoxy)phenyl]diazenyl]benzoic acid is Nc1ccc(/N=N/c2cccc(C(=O)O)c2)cc1OCCCS(=O)(=O)O.
What is the InChIKey of 3-[[4-amino-3-(3-sulfopropoxy)phenyl]diazenyl]benzoic acid?
The InChIKey is YBMUEGCHOINOJQ-VHEBQXMUSA-N. The full InChI is InChI=1S/C16H17N3O6S/c17-14-6-5-13(10-15(14)25-7-2-8-26(22,23)24)19-18-12-4-1-3-11(9-12)16(20)21/h1,3-6,9-10H,2,7-8,17H2,(H,20,21)(H,22,23,24)/b19-18+.
What are the key properties of 3-[[4-amino-3-(3-sulfopropoxy)phenyl]diazenyl]benzoic acid?
3-[[4-amino-3-(3-sulfopropoxy)phenyl]diazenyl]benzoic acid has a molecular weight of 379.39 g/mol, XLogP of 3.04, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-amino-3-(3-sulfopropoxy)phenyl]diazenyl]benzoic acid is sourced from PubChem (CID 59319169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).