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

C20H12Cl4N8O6S2 — CID 100918856

IUPAC5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-[1-[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
SMILESC=C(c1ccc(Nc2nc(Cl)nc(Cl)n2)cc1S(=O)(=O)O)c1ccc(Nc2nc(Cl)nc(Cl)n2)cc1S(=O)(=O)O
InChIInChI=1S/C20H12Cl4N8O6S2/c1-8(11-4-2-9(6-13(11)39(33,34)35)25-19-29-15(21)27-16(22)30-19)12-5-3-10(7-14(12)40(36,37)38)26-20-31-17(23)28-18(24)32-20/h2-7H,1H2,(H,33,34,35)(H,36,37,38)(H,25,27,29,30)(H,26,28,31,32)
InChIKeyCCCVGUSHZJHOIB-UHFFFAOYSA-N
MW666.31 g/mol
LogP4.71
Rot. Bonds8

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

5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-[1-[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid (PubChem CID 100918856) has the molecular formula C20H12Cl4N8O6S2 and a molecular weight of 666.31 g/mol. Its IUPAC name is 5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-[1-[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid.

Molecular Properties

Compound Name5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-[1-[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
PubChem CID100918856
Molecular FormulaC20H12Cl4N8O6S2
Molecular Weight666.31 g/mol
Exact Mass663.91
IUPAC Name5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-[1-[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
SMILESC=C(c1ccc(Nc2nc(Cl)nc(Cl)n2)cc1S(=O)(=O)O)c1ccc(Nc2nc(Cl)nc(Cl)n2)cc1S(=O)(=O)O
InChIInChI=1S/C20H12Cl4N8O6S2/c1-8(11-4-2-9(6-13(11)39(33,34)35)25-19-29-15(21)27-16(22)30-19)12-5-3-10(7-14(12)40(36,37)38)26-20-31-17(23)28-18(24)32-20/h2-7H,1H2,(H,33,34,35)(H,36,37,38)(H,25,27,29,30)(H,26,28,31,32)
InChIKeyCCCVGUSHZJHOIB-UHFFFAOYSA-N
XLogP4.71
TPSA210.14 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.31
LogP ≤ 54.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-[1-[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid?
The IUPAC name of 5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-[1-[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid (CID 100918856) is 5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-[1-[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid.
What is the SMILES notation for 5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-[1-[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid?
The canonical SMILES for 5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-[1-[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid is C=C(c1ccc(Nc2nc(Cl)nc(Cl)n2)cc1S(=O)(=O)O)c1ccc(Nc2nc(Cl)nc(Cl)n2)cc1S(=O)(=O)O.
What is the InChIKey of 5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-[1-[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid?
The InChIKey is CCCVGUSHZJHOIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12Cl4N8O6S2/c1-8(11-4-2-9(6-13(11)39(33,34)35)25-19-29-15(21)27-16(22)30-19)12-5-3-10(7-14(12)40(36,37)38)26-20-31-17(23)28-18(24)32-20/h2-7H,1H2,(H,33,34,35)(H,36,37,38)(H,25,27,29,30)(H,26,28,31,32).
What are the key properties of 5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-[1-[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid?
5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-[1-[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid has a molecular weight of 666.31 g/mol, XLogP of 4.71, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-[1-[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid is sourced from PubChem (CID 100918856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).