5-[(4-chloro-1,3,5-triazin-2-yl)amino]-4-hydroxy-3-[[4-(2-sulfooxyethylsulfinyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid

C21H17ClN6O12S4 — CID 136630009

About 5-[(4-chloro-1,3,5-triazin-2-yl)amino]-4-hydroxy-3-[[4-(2-sulfooxyethylsulfinyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid

5-[(4-chloro-1,3,5-triazin-2-yl)amino]-4-hydroxy-3-[[4-(2-sulfooxyethylsulfinyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid (PubChem CID 136630009) has the molecular formula C21H17ClN6O12S4 and a molecular weight of 709.12 g/mol. Its IUPAC name is 5-[(4-chloro-1,3,5-triazin-2-yl)amino]-4-hydroxy-3-[[4-(2-sulfooxyethylsulfinyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid.

Molecular Properties

• Compound Name: 5-[(4-chloro-1,3,5-triazin-2-yl)amino]-4-hydroxy-3-[[4-(2-sulfooxyethylsulfinyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid
• PubChem CID: 136630009
• Molecular Formula: C21H17ClN6O12S4
• Molecular Weight: 709.12 g/mol
• Exact Mass: 707.95
• IUPAC Name: 5-[(4-chloro-1,3,5-triazin-2-yl)amino]-4-hydroxy-3-[[4-(2-sulfooxyethylsulfinyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid
• SMILES: O=S(CCOS(=O)(=O)O)c1ccc(/N=N/c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(Nc4ncnc(Cl)n4)c3c2O)cc1
• InChI: InChI=1S/C21H17ClN6O12S4/c22-20-23-10-24-21(26-20)25-15-9-14(42(31,32)33)7-11-8-16(43(34,35)36)18(19(29)17(11)15)28-27-12-1-3-13(4-2-12)41(30)6-5-40-44(37,38)39/h1-4,7-10,29H,5-6H2,(H,31,32,33)(H,34,35,36)(H,37,38,39)(H,23,24,25,26)/b28-27+
• InChIKey: DOJJEGNOQKQREX-BYYHNAKLSA-N
• XLogP: 2.96
• TPSA: 285.06 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.12
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

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-1,3,5-triazin-2-yl)amino]-4-hydroxy-3-[[4-(2-sulfooxyethylsulfinyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid?

The IUPAC name of 5-[(4-chloro-1,3,5-triazin-2-yl)amino]-4-hydroxy-3-[[4-(2-sulfooxyethylsulfinyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid (CID 136630009) is 5-[(4-chloro-1,3,5-triazin-2-yl)amino]-4-hydroxy-3-[[4-(2-sulfooxyethylsulfinyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid.

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

The canonical SMILES for 5-[(4-chloro-1,3,5-triazin-2-yl)amino]-4-hydroxy-3-[[4-(2-sulfooxyethylsulfinyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid is O=S(CCOS(=O)(=O)O)c1ccc(/N=N/c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(Nc4ncnc(Cl)n4)c3c2O)cc1.

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

The InChIKey is DOJJEGNOQKQREX-BYYHNAKLSA-N. The full InChI is InChI=1S/C21H17ClN6O12S4/c22-20-23-10-24-21(26-20)25-15-9-14(42(31,32)33)7-11-8-16(43(34,35)36)18(19(29)17(11)15)28-27-12-1-3-13(4-2-12)41(30)6-5-40-44(37,38)39/h1-4,7-10,29H,5-6H2,(H,31,32,33)(H,34,35,36)(H,37,38,39)(H,23,24,25,26)/b28-27+.

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

5-[(4-chloro-1,3,5-triazin-2-yl)amino]-4-hydroxy-3-[[4-(2-sulfooxyethylsulfinyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid has a molecular weight of 709.12 g/mol, XLogP of 2.96, 11 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4-chloro-1,3,5-triazin-2-yl)amino]-4-hydroxy-3-[[4-(2-sulfooxyethylsulfinyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid is sourced from PubChem (CID 136630009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).