3-[(4,6-difluoro-1H-triazin-2-yl)amino]benzenesulfonic acid

C9H8F2N4O3S — CID 18987562

IUPAC3-[(4,6-difluoro-1H-triazin-2-yl)amino]benzenesulfonic acid
SMILESO=S(=O)(O)c1cccc(NN2N=C(F)C=C(F)N2)c1
InChIInChI=1S/C9H8F2N4O3S/c10-8-5-9(11)14-15(13-8)12-6-2-1-3-7(4-6)19(16,17)18/h1-5,12-13H,(H,16,17,18)
InChIKeyURQHXMHWXZMRHS-UHFFFAOYSA-N
MW290.25 g/mol
LogP1.17
Rot. Bonds3

About 3-[(4,6-difluoro-1H-triazin-2-yl)amino]benzenesulfonic acid

3-[(4,6-difluoro-1H-triazin-2-yl)amino]benzenesulfonic acid (PubChem CID 18987562) has the molecular formula C9H8F2N4O3S and a molecular weight of 290.25 g/mol. Its IUPAC name is 3-[(4,6-difluoro-1H-triazin-2-yl)amino]benzenesulfonic acid.

Molecular Properties

Compound Name3-[(4,6-difluoro-1H-triazin-2-yl)amino]benzenesulfonic acid
PubChem CID18987562
Molecular FormulaC9H8F2N4O3S
Molecular Weight290.25 g/mol
Exact Mass290.03
IUPAC Name3-[(4,6-difluoro-1H-triazin-2-yl)amino]benzenesulfonic acid
SMILESO=S(=O)(O)c1cccc(NN2N=C(F)C=C(F)N2)c1
InChIInChI=1S/C9H8F2N4O3S/c10-8-5-9(11)14-15(13-8)12-6-2-1-3-7(4-6)19(16,17)18/h1-5,12-13H,(H,16,17,18)
InChIKeyURQHXMHWXZMRHS-UHFFFAOYSA-N
XLogP1.17
TPSA94.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.25
LogP ≤ 51.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 3-[(4,6-difluoro-1H-triazin-2-yl)amino]benzenesulfonic acid?
The IUPAC name of 3-[(4,6-difluoro-1H-triazin-2-yl)amino]benzenesulfonic acid (CID 18987562) is 3-[(4,6-difluoro-1H-triazin-2-yl)amino]benzenesulfonic acid.
What is the SMILES notation for 3-[(4,6-difluoro-1H-triazin-2-yl)amino]benzenesulfonic acid?
The canonical SMILES for 3-[(4,6-difluoro-1H-triazin-2-yl)amino]benzenesulfonic acid is O=S(=O)(O)c1cccc(NN2N=C(F)C=C(F)N2)c1.
What is the InChIKey of 3-[(4,6-difluoro-1H-triazin-2-yl)amino]benzenesulfonic acid?
The InChIKey is URQHXMHWXZMRHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F2N4O3S/c10-8-5-9(11)14-15(13-8)12-6-2-1-3-7(4-6)19(16,17)18/h1-5,12-13H,(H,16,17,18).
What are the key properties of 3-[(4,6-difluoro-1H-triazin-2-yl)amino]benzenesulfonic acid?
3-[(4,6-difluoro-1H-triazin-2-yl)amino]benzenesulfonic acid has a molecular weight of 290.25 g/mol, XLogP of 1.17, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,6-difluoro-1H-triazin-2-yl)amino]benzenesulfonic acid is sourced from PubChem (CID 18987562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).