(2,3,4,5,6-pentafluorophenyl) 1H-1,2,4-triazole-5-sulfonate

C8H2F5N3O3S — CID 119031811

IUPAC(2,3,4,5,6-pentafluorophenyl) 1H-1,2,4-triazole-5-sulfonate
SMILESO=S(=O)(Oc1c(F)c(F)c(F)c(F)c1F)c1ncn[nH]1
InChIInChI=1S/C8H2F5N3O3S/c9-2-3(10)5(12)7(6(13)4(2)11)19-20(17,18)8-14-1-15-16-8/h1H,(H,14,15,16)
InChIKeyUKBZKACHYMBPMO-UHFFFAOYSA-N
MW315.18 g/mol
LogP1.27
Rot. Bonds3

About (2,3,4,5,6-pentafluorophenyl) 1H-1,2,4-triazole-5-sulfonate

(2,3,4,5,6-pentafluorophenyl) 1H-1,2,4-triazole-5-sulfonate (PubChem CID 119031811) has the molecular formula C8H2F5N3O3S and a molecular weight of 315.18 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 1H-1,2,4-triazole-5-sulfonate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) 1H-1,2,4-triazole-5-sulfonate
PubChem CID119031811
Molecular FormulaC8H2F5N3O3S
Molecular Weight315.18 g/mol
Exact Mass314.97
IUPAC Name(2,3,4,5,6-pentafluorophenyl) 1H-1,2,4-triazole-5-sulfonate
SMILESO=S(=O)(Oc1c(F)c(F)c(F)c(F)c1F)c1ncn[nH]1
InChIInChI=1S/C8H2F5N3O3S/c9-2-3(10)5(12)7(6(13)4(2)11)19-20(17,18)8-14-1-15-16-8/h1H,(H,14,15,16)
InChIKeyUKBZKACHYMBPMO-UHFFFAOYSA-N
XLogP1.27
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.18
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) 1H-1,2,4-triazole-5-sulfonate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 1H-1,2,4-triazole-5-sulfonate (CID 119031811) is (2,3,4,5,6-pentafluorophenyl) 1H-1,2,4-triazole-5-sulfonate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 1H-1,2,4-triazole-5-sulfonate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 1H-1,2,4-triazole-5-sulfonate is O=S(=O)(Oc1c(F)c(F)c(F)c(F)c1F)c1ncn[nH]1.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 1H-1,2,4-triazole-5-sulfonate?
The InChIKey is UKBZKACHYMBPMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H2F5N3O3S/c9-2-3(10)5(12)7(6(13)4(2)11)19-20(17,18)8-14-1-15-16-8/h1H,(H,14,15,16).
What are the key properties of (2,3,4,5,6-pentafluorophenyl) 1H-1,2,4-triazole-5-sulfonate?
(2,3,4,5,6-pentafluorophenyl) 1H-1,2,4-triazole-5-sulfonate has a molecular weight of 315.18 g/mol, XLogP of 1.27, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenyl) 1H-1,2,4-triazole-5-sulfonate is sourced from PubChem (CID 119031811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).