4-[2-(4-sulfophenyl)-1,2-bis(1,3,5-triazin-2-yl)ethenyl]benzenesulfonic acid

C20H14N6O6S2 — CID 54010032

IUPAC4-[2-(4-sulfophenyl)-1,2-bis(1,3,5-triazin-2-yl)ethenyl]benzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(C(=C(c2ccc(S(=O)(=O)O)cc2)c2ncncn2)c2ncncn2)cc1
InChIInChI=1S/C20H14N6O6S2/c27-33(28,29)15-5-1-13(2-6-15)17(19-23-9-21-10-24-19)18(20-25-11-22-12-26-20)14-3-7-16(8-4-14)34(30,31)32/h1-12H,(H,27,28,29)(H,30,31,32)
InChIKeyKRRBTUHCQMYFSG-UHFFFAOYSA-N
MW498.50 g/mol
LogP1.56
Rot. Bonds6

About 4-[2-(4-sulfophenyl)-1,2-bis(1,3,5-triazin-2-yl)ethenyl]benzenesulfonic acid

4-[2-(4-sulfophenyl)-1,2-bis(1,3,5-triazin-2-yl)ethenyl]benzenesulfonic acid (PubChem CID 54010032) has the molecular formula C20H14N6O6S2 and a molecular weight of 498.50 g/mol. Its IUPAC name is 4-[2-(4-sulfophenyl)-1,2-bis(1,3,5-triazin-2-yl)ethenyl]benzenesulfonic acid.

Molecular Properties

Compound Name4-[2-(4-sulfophenyl)-1,2-bis(1,3,5-triazin-2-yl)ethenyl]benzenesulfonic acid
PubChem CID54010032
Molecular FormulaC20H14N6O6S2
Molecular Weight498.50 g/mol
Exact Mass498.04
IUPAC Name4-[2-(4-sulfophenyl)-1,2-bis(1,3,5-triazin-2-yl)ethenyl]benzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(C(=C(c2ccc(S(=O)(=O)O)cc2)c2ncncn2)c2ncncn2)cc1
InChIInChI=1S/C20H14N6O6S2/c27-33(28,29)15-5-1-13(2-6-15)17(19-23-9-21-10-24-19)18(20-25-11-22-12-26-20)14-3-7-16(8-4-14)34(30,31)32/h1-12H,(H,27,28,29)(H,30,31,32)
InChIKeyKRRBTUHCQMYFSG-UHFFFAOYSA-N
XLogP1.56
TPSA186.08 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.50
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-sulfophenyl)-1,2-bis(1,3,5-triazin-2-yl)ethenyl]benzenesulfonic acid?
The IUPAC name of 4-[2-(4-sulfophenyl)-1,2-bis(1,3,5-triazin-2-yl)ethenyl]benzenesulfonic acid (CID 54010032) is 4-[2-(4-sulfophenyl)-1,2-bis(1,3,5-triazin-2-yl)ethenyl]benzenesulfonic acid.
What is the SMILES notation for 4-[2-(4-sulfophenyl)-1,2-bis(1,3,5-triazin-2-yl)ethenyl]benzenesulfonic acid?
The canonical SMILES for 4-[2-(4-sulfophenyl)-1,2-bis(1,3,5-triazin-2-yl)ethenyl]benzenesulfonic acid is O=S(=O)(O)c1ccc(C(=C(c2ccc(S(=O)(=O)O)cc2)c2ncncn2)c2ncncn2)cc1.
What is the InChIKey of 4-[2-(4-sulfophenyl)-1,2-bis(1,3,5-triazin-2-yl)ethenyl]benzenesulfonic acid?
The InChIKey is KRRBTUHCQMYFSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N6O6S2/c27-33(28,29)15-5-1-13(2-6-15)17(19-23-9-21-10-24-19)18(20-25-11-22-12-26-20)14-3-7-16(8-4-14)34(30,31)32/h1-12H,(H,27,28,29)(H,30,31,32).
What are the key properties of 4-[2-(4-sulfophenyl)-1,2-bis(1,3,5-triazin-2-yl)ethenyl]benzenesulfonic acid?
4-[2-(4-sulfophenyl)-1,2-bis(1,3,5-triazin-2-yl)ethenyl]benzenesulfonic acid has a molecular weight of 498.50 g/mol, XLogP of 1.56, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-sulfophenyl)-1,2-bis(1,3,5-triazin-2-yl)ethenyl]benzenesulfonic acid is sourced from PubChem (CID 54010032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).