carbamimidoyl 3-(2,2,2-trifluoroethoxy)pyridine-2-sulfonate

C8H8F3N3O4S — CID 123388626

IUPACcarbamimidoyl 3-(2,2,2-trifluoroethoxy)pyridine-2-sulfonate
SMILES[H]/N=C(\N)OS(=O)(=O)c1ncccc1OCC(F)(F)F
InChIInChI=1S/C8H8F3N3O4S/c9-8(10,11)4-17-5-2-1-3-14-6(5)19(15,16)18-7(12)13/h1-3H,4H2,(H3,12,13)
InChIKeyQYRXBSMJVPHUHL-UHFFFAOYSA-N
MW299.23 g/mol
LogP0.62
Rot. Bonds4

About carbamimidoyl 3-(2,2,2-trifluoroethoxy)pyridine-2-sulfonate

carbamimidoyl 3-(2,2,2-trifluoroethoxy)pyridine-2-sulfonate (PubChem CID 123388626) has the molecular formula C8H8F3N3O4S and a molecular weight of 299.23 g/mol. Its IUPAC name is carbamimidoyl 3-(2,2,2-trifluoroethoxy)pyridine-2-sulfonate.

Molecular Properties

Compound Namecarbamimidoyl 3-(2,2,2-trifluoroethoxy)pyridine-2-sulfonate
PubChem CID123388626
Molecular FormulaC8H8F3N3O4S
Molecular Weight299.23 g/mol
Exact Mass299.02
IUPAC Namecarbamimidoyl 3-(2,2,2-trifluoroethoxy)pyridine-2-sulfonate
SMILES[H]/N=C(\N)OS(=O)(=O)c1ncccc1OCC(F)(F)F
InChIInChI=1S/C8H8F3N3O4S/c9-8(10,11)4-17-5-2-1-3-14-6(5)19(15,16)18-7(12)13/h1-3H,4H2,(H3,12,13)
InChIKeyQYRXBSMJVPHUHL-UHFFFAOYSA-N
XLogP0.62
TPSA115.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.23
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_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 carbamimidoyl 3-(2,2,2-trifluoroethoxy)pyridine-2-sulfonate?
The IUPAC name of carbamimidoyl 3-(2,2,2-trifluoroethoxy)pyridine-2-sulfonate (CID 123388626) is carbamimidoyl 3-(2,2,2-trifluoroethoxy)pyridine-2-sulfonate.
What is the SMILES notation for carbamimidoyl 3-(2,2,2-trifluoroethoxy)pyridine-2-sulfonate?
The canonical SMILES for carbamimidoyl 3-(2,2,2-trifluoroethoxy)pyridine-2-sulfonate is [H]/N=C(\N)OS(=O)(=O)c1ncccc1OCC(F)(F)F.
What is the InChIKey of carbamimidoyl 3-(2,2,2-trifluoroethoxy)pyridine-2-sulfonate?
The InChIKey is QYRXBSMJVPHUHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F3N3O4S/c9-8(10,11)4-17-5-2-1-3-14-6(5)19(15,16)18-7(12)13/h1-3H,4H2,(H3,12,13).
What are the key properties of carbamimidoyl 3-(2,2,2-trifluoroethoxy)pyridine-2-sulfonate?
carbamimidoyl 3-(2,2,2-trifluoroethoxy)pyridine-2-sulfonate has a molecular weight of 299.23 g/mol, XLogP of 0.62, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for carbamimidoyl 3-(2,2,2-trifluoroethoxy)pyridine-2-sulfonate is sourced from PubChem (CID 123388626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).