5-[[4-chloro-6-(4-sulfophenoxy)-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4-chloro-6-(4-sulfophenoxy)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid

C32H22Cl2N8O14S4 — CID 87353022

About 5-[[4-chloro-6-(4-sulfophenoxy)-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4-chloro-6-(4-sulfophenoxy)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid

5-[[4-chloro-6-(4-sulfophenoxy)-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4-chloro-6-(4-sulfophenoxy)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid (PubChem CID 87353022) has the molecular formula C32H22Cl2N8O14S4 and a molecular weight of 941.74 g/mol. Its IUPAC name is 5-[[4-chloro-6-(4-sulfophenoxy)-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4-chloro-6-(4-sulfophenoxy)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid.

Molecular Properties

• Compound Name: 5-[[4-chloro-6-(4-sulfophenoxy)-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4-chloro-6-(4-sulfophenoxy)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
• PubChem CID: 87353022
• Molecular Formula: C32H22Cl2N8O14S4
• Molecular Weight: 941.74 g/mol
• Exact Mass: 939.95
• IUPAC Name: 5-[[4-chloro-6-(4-sulfophenoxy)-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4-chloro-6-(4-sulfophenoxy)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
• SMILES: O=S(=O)(O)c1ccc(Oc2nc(Cl)nc(Nc3ccc(C=Cc4ccc(Nc5nc(Cl)nc(Oc6ccc(S(=O)(=O)O)cc6)n5)cc4S(=O)(=O)O)c(S(=O)(=O)O)c3)n2)cc1
• InChI: InChI=1S/C32H22Cl2N8O14S4/c33-27-37-29(41-31(39-27)55-21-7-11-23(12-8-21)57(43,44)45)35-19-5-3-17(25(15-19)59(49,50)51)1-2-18-4-6-20(16-26(18)60(52,53)54)36-30-38-28(34)40-32(42-30)56-22-9-13-24(14-10-22)58(46,47)48/h1-16H,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)(H,35,37,39,41)(H,36,38,40,42)
• InChIKey: CUXADDXVNRXPKD-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 337.34 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 14
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	941.74
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[4-chloro-6-(4-sulfophenoxy)-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4-chloro-6-(4-sulfophenoxy)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid?

The IUPAC name of 5-[[4-chloro-6-(4-sulfophenoxy)-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4-chloro-6-(4-sulfophenoxy)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid (CID 87353022) is 5-[[4-chloro-6-(4-sulfophenoxy)-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4-chloro-6-(4-sulfophenoxy)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid.

What is the SMILES notation for 5-[[4-chloro-6-(4-sulfophenoxy)-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4-chloro-6-(4-sulfophenoxy)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid?

The canonical SMILES for 5-[[4-chloro-6-(4-sulfophenoxy)-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4-chloro-6-(4-sulfophenoxy)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid is O=S(=O)(O)c1ccc(Oc2nc(Cl)nc(Nc3ccc(C=Cc4ccc(Nc5nc(Cl)nc(Oc6ccc(S(=O)(=O)O)cc6)n5)cc4S(=O)(=O)O)c(S(=O)(=O)O)c3)n2)cc1.

What is the InChIKey of 5-[[4-chloro-6-(4-sulfophenoxy)-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4-chloro-6-(4-sulfophenoxy)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid?

The InChIKey is CUXADDXVNRXPKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H22Cl2N8O14S4/c33-27-37-29(41-31(39-27)55-21-7-11-23(12-8-21)57(43,44)45)35-19-5-3-17(25(15-19)59(49,50)51)1-2-18-4-6-20(16-26(18)60(52,53)54)36-30-38-28(34)40-32(42-30)56-22-9-13-24(14-10-22)58(46,47)48/h1-16H,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)(H,35,37,39,41)(H,36,38,40,42).

What are the key properties of 5-[[4-chloro-6-(4-sulfophenoxy)-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4-chloro-6-(4-sulfophenoxy)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid?

5-[[4-chloro-6-(4-sulfophenoxy)-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4-chloro-6-(4-sulfophenoxy)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid has a molecular weight of 941.74 g/mol, XLogP of 5.59, 14 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-chloro-6-(4-sulfophenoxy)-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4-chloro-6-(4-sulfophenoxy)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid is sourced from PubChem (CID 87353022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).