1-phenyl-2-[2-(1,3,5-triazin-2-yl)phenyl]ethene-1,2-disulfonic acid

C17H13N3O6S2 — CID 54142630

IUPAC1-phenyl-2-[2-(1,3,5-triazin-2-yl)phenyl]ethene-1,2-disulfonic acid
SMILESO=S(=O)(O)C(=C(c1ccccc1-c1ncncn1)S(=O)(=O)O)c1ccccc1
InChIInChI=1S/C17H13N3O6S2/c21-27(22,23)15(12-6-2-1-3-7-12)16(28(24,25)26)13-8-4-5-9-14(13)17-19-10-18-11-20-17/h1-11H,(H,21,22,23)(H,24,25,26)
InChIKeyOCDLREITGMSCSS-UHFFFAOYSA-N
MW419.44 g/mol
LogP2.14
Rot. Bonds5

About 1-phenyl-2-[2-(1,3,5-triazin-2-yl)phenyl]ethene-1,2-disulfonic acid

1-phenyl-2-[2-(1,3,5-triazin-2-yl)phenyl]ethene-1,2-disulfonic acid (PubChem CID 54142630) has the molecular formula C17H13N3O6S2 and a molecular weight of 419.44 g/mol. Its IUPAC name is 1-phenyl-2-[2-(1,3,5-triazin-2-yl)phenyl]ethene-1,2-disulfonic acid.

Molecular Properties

Compound Name1-phenyl-2-[2-(1,3,5-triazin-2-yl)phenyl]ethene-1,2-disulfonic acid
PubChem CID54142630
Molecular FormulaC17H13N3O6S2
Molecular Weight419.44 g/mol
Exact Mass419.02
IUPAC Name1-phenyl-2-[2-(1,3,5-triazin-2-yl)phenyl]ethene-1,2-disulfonic acid
SMILESO=S(=O)(O)C(=C(c1ccccc1-c1ncncn1)S(=O)(=O)O)c1ccccc1
InChIInChI=1S/C17H13N3O6S2/c21-27(22,23)15(12-6-2-1-3-7-12)16(28(24,25)26)13-8-4-5-9-14(13)17-19-10-18-11-20-17/h1-11H,(H,21,22,23)(H,24,25,26)
InChIKeyOCDLREITGMSCSS-UHFFFAOYSA-N
XLogP2.14
TPSA147.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.44
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 1-phenyl-2-[2-(1,3,5-triazin-2-yl)phenyl]ethene-1,2-disulfonic acid?
The IUPAC name of 1-phenyl-2-[2-(1,3,5-triazin-2-yl)phenyl]ethene-1,2-disulfonic acid (CID 54142630) is 1-phenyl-2-[2-(1,3,5-triazin-2-yl)phenyl]ethene-1,2-disulfonic acid.
What is the SMILES notation for 1-phenyl-2-[2-(1,3,5-triazin-2-yl)phenyl]ethene-1,2-disulfonic acid?
The canonical SMILES for 1-phenyl-2-[2-(1,3,5-triazin-2-yl)phenyl]ethene-1,2-disulfonic acid is O=S(=O)(O)C(=C(c1ccccc1-c1ncncn1)S(=O)(=O)O)c1ccccc1.
What is the InChIKey of 1-phenyl-2-[2-(1,3,5-triazin-2-yl)phenyl]ethene-1,2-disulfonic acid?
The InChIKey is OCDLREITGMSCSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O6S2/c21-27(22,23)15(12-6-2-1-3-7-12)16(28(24,25)26)13-8-4-5-9-14(13)17-19-10-18-11-20-17/h1-11H,(H,21,22,23)(H,24,25,26).
What are the key properties of 1-phenyl-2-[2-(1,3,5-triazin-2-yl)phenyl]ethene-1,2-disulfonic acid?
1-phenyl-2-[2-(1,3,5-triazin-2-yl)phenyl]ethene-1,2-disulfonic acid has a molecular weight of 419.44 g/mol, XLogP of 2.14, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-2-[2-(1,3,5-triazin-2-yl)phenyl]ethene-1,2-disulfonic acid is sourced from PubChem (CID 54142630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).