4-hydroxy-3-[[4-[4-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]-3-(trifluoromethoxy)phenyl]-2-methylphenyl]diazenyl]naphthalene-1-sulfonic acid

C34H23F3N4O9S2 — CID 157303316

About 4-hydroxy-3-[[4-[4-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]-3-(trifluoromethoxy)phenyl]-2-methylphenyl]diazenyl]naphthalene-1-sulfonic acid

4-hydroxy-3-[[4-[4-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]-3-(trifluoromethoxy)phenyl]-2-methylphenyl]diazenyl]naphthalene-1-sulfonic acid (PubChem CID 157303316) has the molecular formula C34H23F3N4O9S2 and a molecular weight of 752.71 g/mol. Its IUPAC name is 4-hydroxy-3-[[4-[4-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]-3-(trifluoromethoxy)phenyl]-2-methylphenyl]diazenyl]naphthalene-1-sulfonic acid.

Molecular Properties

• Compound Name: 4-hydroxy-3-[[4-[4-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]-3-(trifluoromethoxy)phenyl]-2-methylphenyl]diazenyl]naphthalene-1-sulfonic acid
• PubChem CID: 157303316
• Molecular Formula: C34H23F3N4O9S2
• Molecular Weight: 752.71 g/mol
• Exact Mass: 752.09
• IUPAC Name: 4-hydroxy-3-[[4-[4-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]-3-(trifluoromethoxy)phenyl]-2-methylphenyl]diazenyl]naphthalene-1-sulfonic acid
• SMILES: Cc1cc(-c2ccc(/N=N/c3cc(S(=O)(=O)O)c4ccccc4c3O)c(OC(F)(F)F)c2)ccc1/N=N/c1cc(S(=O)(=O)O)c2ccccc2c1O
• InChI: InChI=1S/C34H23F3N4O9S2/c1-18-14-19(10-12-25(18)38-40-27-16-30(51(44,45)46)21-6-2-4-8-23(21)32(27)42)20-11-13-26(29(15-20)50-34(35,36)37)39-41-28-17-31(52(47,48)49)22-7-3-5-9-24(22)33(28)43/h2-17,42-43H,1H3,(H,44,45,46)(H,47,48,49)/b40-38+,41-39+
• InChIKey: BCDSJSSPHNUINB-QYGUTFKISA-N
• XLogP: 9.60
• TPSA: 207.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	752.71
LogP ≤ 5	9.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', '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 4-hydroxy-3-[[4-[4-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]-3-(trifluoromethoxy)phenyl]-2-methylphenyl]diazenyl]naphthalene-1-sulfonic acid?

The IUPAC name of 4-hydroxy-3-[[4-[4-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]-3-(trifluoromethoxy)phenyl]-2-methylphenyl]diazenyl]naphthalene-1-sulfonic acid (CID 157303316) is 4-hydroxy-3-[[4-[4-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]-3-(trifluoromethoxy)phenyl]-2-methylphenyl]diazenyl]naphthalene-1-sulfonic acid.

What is the SMILES notation for 4-hydroxy-3-[[4-[4-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]-3-(trifluoromethoxy)phenyl]-2-methylphenyl]diazenyl]naphthalene-1-sulfonic acid?

The canonical SMILES for 4-hydroxy-3-[[4-[4-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]-3-(trifluoromethoxy)phenyl]-2-methylphenyl]diazenyl]naphthalene-1-sulfonic acid is Cc1cc(-c2ccc(/N=N/c3cc(S(=O)(=O)O)c4ccccc4c3O)c(OC(F)(F)F)c2)ccc1/N=N/c1cc(S(=O)(=O)O)c2ccccc2c1O.

What is the InChIKey of 4-hydroxy-3-[[4-[4-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]-3-(trifluoromethoxy)phenyl]-2-methylphenyl]diazenyl]naphthalene-1-sulfonic acid?

The InChIKey is BCDSJSSPHNUINB-QYGUTFKISA-N. The full InChI is InChI=1S/C34H23F3N4O9S2/c1-18-14-19(10-12-25(18)38-40-27-16-30(51(44,45)46)21-6-2-4-8-23(21)32(27)42)20-11-13-26(29(15-20)50-34(35,36)37)39-41-28-17-31(52(47,48)49)22-7-3-5-9-24(22)33(28)43/h2-17,42-43H,1H3,(H,44,45,46)(H,47,48,49)/b40-38+,41-39+.

What are the key properties of 4-hydroxy-3-[[4-[4-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]-3-(trifluoromethoxy)phenyl]-2-methylphenyl]diazenyl]naphthalene-1-sulfonic acid?

4-hydroxy-3-[[4-[4-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]-3-(trifluoromethoxy)phenyl]-2-methylphenyl]diazenyl]naphthalene-1-sulfonic acid has a molecular weight of 752.71 g/mol, XLogP of 9.60, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-hydroxy-3-[[4-[4-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]-3-(trifluoromethoxy)phenyl]-2-methylphenyl]diazenyl]naphthalene-1-sulfonic acid is sourced from PubChem (CID 157303316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).