2-[(4,6-difluoro-1H-triazin-2-yl)amino]benzene-1,4-disulfonic acid

C9H8F2N4O6S2 — CID 162107550

IUPAC2-[(4,6-difluoro-1H-triazin-2-yl)amino]benzene-1,4-disulfonic acid
SMILESO=S(=O)(O)c1ccc(S(=O)(=O)O)c(NN2N=C(F)C=C(F)N2)c1
InChIInChI=1S/C9H8F2N4O6S2/c10-8-4-9(11)14-15(13-8)12-6-3-5(22(16,17)18)1-2-7(6)23(19,20)21/h1-4,12-13H,(H,16,17,18)(H,19,20,21)
InChIKeyWRMYZHOIARCDLD-UHFFFAOYSA-N
MW370.32 g/mol
LogP0.42
Rot. Bonds4

About 2-[(4,6-difluoro-1H-triazin-2-yl)amino]benzene-1,4-disulfonic acid

2-[(4,6-difluoro-1H-triazin-2-yl)amino]benzene-1,4-disulfonic acid (PubChem CID 162107550) has the molecular formula C9H8F2N4O6S2 and a molecular weight of 370.32 g/mol. Its IUPAC name is 2-[(4,6-difluoro-1H-triazin-2-yl)amino]benzene-1,4-disulfonic acid.

Molecular Properties

Compound Name2-[(4,6-difluoro-1H-triazin-2-yl)amino]benzene-1,4-disulfonic acid
PubChem CID162107550
Molecular FormulaC9H8F2N4O6S2
Molecular Weight370.32 g/mol
Exact Mass369.99
IUPAC Name2-[(4,6-difluoro-1H-triazin-2-yl)amino]benzene-1,4-disulfonic acid
SMILESO=S(=O)(O)c1ccc(S(=O)(=O)O)c(NN2N=C(F)C=C(F)N2)c1
InChIInChI=1S/C9H8F2N4O6S2/c10-8-4-9(11)14-15(13-8)12-6-3-5(22(16,17)18)1-2-7(6)23(19,20)21/h1-4,12-13H,(H,16,17,18)(H,19,20,21)
InChIKeyWRMYZHOIARCDLD-UHFFFAOYSA-N
XLogP0.42
TPSA148.40 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.32
LogP ≤ 50.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4,6-difluoro-1H-triazin-2-yl)amino]benzene-1,4-disulfonic acid?
The IUPAC name of 2-[(4,6-difluoro-1H-triazin-2-yl)amino]benzene-1,4-disulfonic acid (CID 162107550) is 2-[(4,6-difluoro-1H-triazin-2-yl)amino]benzene-1,4-disulfonic acid.
What is the SMILES notation for 2-[(4,6-difluoro-1H-triazin-2-yl)amino]benzene-1,4-disulfonic acid?
The canonical SMILES for 2-[(4,6-difluoro-1H-triazin-2-yl)amino]benzene-1,4-disulfonic acid is O=S(=O)(O)c1ccc(S(=O)(=O)O)c(NN2N=C(F)C=C(F)N2)c1.
What is the InChIKey of 2-[(4,6-difluoro-1H-triazin-2-yl)amino]benzene-1,4-disulfonic acid?
The InChIKey is WRMYZHOIARCDLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F2N4O6S2/c10-8-4-9(11)14-15(13-8)12-6-3-5(22(16,17)18)1-2-7(6)23(19,20)21/h1-4,12-13H,(H,16,17,18)(H,19,20,21).
What are the key properties of 2-[(4,6-difluoro-1H-triazin-2-yl)amino]benzene-1,4-disulfonic acid?
2-[(4,6-difluoro-1H-triazin-2-yl)amino]benzene-1,4-disulfonic acid has a molecular weight of 370.32 g/mol, XLogP of 0.42, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,6-difluoro-1H-triazin-2-yl)amino]benzene-1,4-disulfonic acid is sourced from PubChem (CID 162107550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).