5-(4-chloro-6-phenoxy-1,3,5-triazin-2-yl)-4-hydroxy-3-[(2-hydroxy-5-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid

C25H16ClN5O12S3 — CID 136802395

About 5-(4-chloro-6-phenoxy-1,3,5-triazin-2-yl)-4-hydroxy-3-[(2-hydroxy-5-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid

5-(4-chloro-6-phenoxy-1,3,5-triazin-2-yl)-4-hydroxy-3-[(2-hydroxy-5-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid (PubChem CID 136802395) has the molecular formula C25H16ClN5O12S3 and a molecular weight of 710.08 g/mol. Its IUPAC name is 5-(4-chloro-6-phenoxy-1,3,5-triazin-2-yl)-4-hydroxy-3-[(2-hydroxy-5-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid.

Molecular Properties

• Compound Name: 5-(4-chloro-6-phenoxy-1,3,5-triazin-2-yl)-4-hydroxy-3-[(2-hydroxy-5-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid
• PubChem CID: 136802395
• Molecular Formula: C25H16ClN5O12S3
• Molecular Weight: 710.08 g/mol
• Exact Mass: 708.96
• IUPAC Name: 5-(4-chloro-6-phenoxy-1,3,5-triazin-2-yl)-4-hydroxy-3-[(2-hydroxy-5-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid
• SMILES: O=S(=O)(O)c1ccc(O)c(/N=N/c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(-c4nc(Cl)nc(Oc5ccccc5)n4)c3c2O)c1
• InChI: InChI=1S/C25H16ClN5O12S3/c26-24-27-23(28-25(29-24)43-13-4-2-1-3-5-13)16-10-15(45(37,38)39)8-12-9-19(46(40,41)42)21(22(33)20(12)16)31-30-17-11-14(44(34,35)36)6-7-18(17)32/h1-11,32-33H,(H,34,35,36)(H,37,38,39)(H,40,41,42)/b31-30+
• InChIKey: HGAJFMZHYHIJJY-NVQSTNCTSA-N
• XLogP: 4.70
• TPSA: 276.19 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.08
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

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 5-(4-chloro-6-phenoxy-1,3,5-triazin-2-yl)-4-hydroxy-3-[(2-hydroxy-5-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid?

The IUPAC name of 5-(4-chloro-6-phenoxy-1,3,5-triazin-2-yl)-4-hydroxy-3-[(2-hydroxy-5-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid (CID 136802395) is 5-(4-chloro-6-phenoxy-1,3,5-triazin-2-yl)-4-hydroxy-3-[(2-hydroxy-5-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid.

What is the SMILES notation for 5-(4-chloro-6-phenoxy-1,3,5-triazin-2-yl)-4-hydroxy-3-[(2-hydroxy-5-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid?

The canonical SMILES for 5-(4-chloro-6-phenoxy-1,3,5-triazin-2-yl)-4-hydroxy-3-[(2-hydroxy-5-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid is O=S(=O)(O)c1ccc(O)c(/N=N/c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(-c4nc(Cl)nc(Oc5ccccc5)n4)c3c2O)c1.

What is the InChIKey of 5-(4-chloro-6-phenoxy-1,3,5-triazin-2-yl)-4-hydroxy-3-[(2-hydroxy-5-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid?

The InChIKey is HGAJFMZHYHIJJY-NVQSTNCTSA-N. The full InChI is InChI=1S/C25H16ClN5O12S3/c26-24-27-23(28-25(29-24)43-13-4-2-1-3-5-13)16-10-15(45(37,38)39)8-12-9-19(46(40,41)42)21(22(33)20(12)16)31-30-17-11-14(44(34,35)36)6-7-18(17)32/h1-11,32-33H,(H,34,35,36)(H,37,38,39)(H,40,41,42)/b31-30+.

What are the key properties of 5-(4-chloro-6-phenoxy-1,3,5-triazin-2-yl)-4-hydroxy-3-[(2-hydroxy-5-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid?

5-(4-chloro-6-phenoxy-1,3,5-triazin-2-yl)-4-hydroxy-3-[(2-hydroxy-5-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid has a molecular weight of 710.08 g/mol, XLogP of 4.70, 8 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-chloro-6-phenoxy-1,3,5-triazin-2-yl)-4-hydroxy-3-[(2-hydroxy-5-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid is sourced from PubChem (CID 136802395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).