3-[[4-(4-amino-3-methylsulfanylphenyl)-2-methylsulfanylphenyl]diazenyl]-4-[(2,2,2-trifluoroacetyl)amino]naphthalene-1-sulfonic acid

C26H21F3N4O4S3 — CID 166725600

About 3-[[4-(4-amino-3-methylsulfanylphenyl)-2-methylsulfanylphenyl]diazenyl]-4-[(2,2,2-trifluoroacetyl)amino]naphthalene-1-sulfonic acid

3-[[4-(4-amino-3-methylsulfanylphenyl)-2-methylsulfanylphenyl]diazenyl]-4-[(2,2,2-trifluoroacetyl)amino]naphthalene-1-sulfonic acid (PubChem CID 166725600) has the molecular formula C26H21F3N4O4S3 and a molecular weight of 606.67 g/mol. Its IUPAC name is 3-[[4-(4-amino-3-methylsulfanylphenyl)-2-methylsulfanylphenyl]diazenyl]-4-[(2,2,2-trifluoroacetyl)amino]naphthalene-1-sulfonic acid.

Molecular Properties

• Compound Name: 3-[[4-(4-amino-3-methylsulfanylphenyl)-2-methylsulfanylphenyl]diazenyl]-4-[(2,2,2-trifluoroacetyl)amino]naphthalene-1-sulfonic acid
• PubChem CID: 166725600
• Molecular Formula: C26H21F3N4O4S3
• Molecular Weight: 606.67 g/mol
• Exact Mass: 606.07
• IUPAC Name: 3-[[4-(4-amino-3-methylsulfanylphenyl)-2-methylsulfanylphenyl]diazenyl]-4-[(2,2,2-trifluoroacetyl)amino]naphthalene-1-sulfonic acid
• SMILES: CSc1cc(-c2ccc(/N=N/c3cc(S(=O)(=O)O)c4ccccc4c3NC(=O)C(F)(F)F)c(SC)c2)ccc1N
• InChI: InChI=1S/C26H21F3N4O4S3/c1-38-21-11-14(7-9-18(21)30)15-8-10-19(22(12-15)39-2)32-33-20-13-23(40(35,36)37)16-5-3-4-6-17(16)24(20)31-25(34)26(27,28)29/h3-13H,30H2,1-2H3,(H,31,34)(H,35,36,37)/b33-32+
• InChIKey: HEZZAPZVZPZPGC-ULIFNZDWSA-N
• XLogP: 7.70
• TPSA: 134.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.67
LogP ≤ 5	7.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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'}

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-amino-3-methylsulfanylphenyl)-2-methylsulfanylphenyl]diazenyl]-4-[(2,2,2-trifluoroacetyl)amino]naphthalene-1-sulfonic acid?

The IUPAC name of 3-[[4-(4-amino-3-methylsulfanylphenyl)-2-methylsulfanylphenyl]diazenyl]-4-[(2,2,2-trifluoroacetyl)amino]naphthalene-1-sulfonic acid (CID 166725600) is 3-[[4-(4-amino-3-methylsulfanylphenyl)-2-methylsulfanylphenyl]diazenyl]-4-[(2,2,2-trifluoroacetyl)amino]naphthalene-1-sulfonic acid.

What is the SMILES notation for 3-[[4-(4-amino-3-methylsulfanylphenyl)-2-methylsulfanylphenyl]diazenyl]-4-[(2,2,2-trifluoroacetyl)amino]naphthalene-1-sulfonic acid?

The canonical SMILES for 3-[[4-(4-amino-3-methylsulfanylphenyl)-2-methylsulfanylphenyl]diazenyl]-4-[(2,2,2-trifluoroacetyl)amino]naphthalene-1-sulfonic acid is CSc1cc(-c2ccc(/N=N/c3cc(S(=O)(=O)O)c4ccccc4c3NC(=O)C(F)(F)F)c(SC)c2)ccc1N.

What is the InChIKey of 3-[[4-(4-amino-3-methylsulfanylphenyl)-2-methylsulfanylphenyl]diazenyl]-4-[(2,2,2-trifluoroacetyl)amino]naphthalene-1-sulfonic acid?

The InChIKey is HEZZAPZVZPZPGC-ULIFNZDWSA-N. The full InChI is InChI=1S/C26H21F3N4O4S3/c1-38-21-11-14(7-9-18(21)30)15-8-10-19(22(12-15)39-2)32-33-20-13-23(40(35,36)37)16-5-3-4-6-17(16)24(20)31-25(34)26(27,28)29/h3-13H,30H2,1-2H3,(H,31,34)(H,35,36,37)/b33-32+.

What are the key properties of 3-[[4-(4-amino-3-methylsulfanylphenyl)-2-methylsulfanylphenyl]diazenyl]-4-[(2,2,2-trifluoroacetyl)amino]naphthalene-1-sulfonic acid?

3-[[4-(4-amino-3-methylsulfanylphenyl)-2-methylsulfanylphenyl]diazenyl]-4-[(2,2,2-trifluoroacetyl)amino]naphthalene-1-sulfonic acid has a molecular weight of 606.67 g/mol, XLogP of 7.70, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-(4-amino-3-methylsulfanylphenyl)-2-methylsulfanylphenyl]diazenyl]-4-[(2,2,2-trifluoroacetyl)amino]naphthalene-1-sulfonic acid is sourced from PubChem (CID 166725600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).