[3-(trifluoromethyl)-2-pyridinyl] 3-fluorobenzenesulfonate

C12H7F4NO3S — CID 2747415

IUPAC[3-(trifluoromethyl)-2-pyridinyl] 3-fluorobenzenesulfonate
SMILESO=S(=O)(Oc1ncccc1C(F)(F)F)c1cccc(F)c1
InChIInChI=1S/C12H7F4NO3S/c13-8-3-1-4-9(7-8)21(18,19)20-11-10(12(14,15)16)5-2-6-17-11/h1-7H
InChIKeyNLJQJGZOWAHDGH-UHFFFAOYSA-N
MW321.25 g/mol
LogP3.01
Rot. Bonds3

About [3-(trifluoromethyl)-2-pyridinyl] 3-fluorobenzenesulfonate

[3-(trifluoromethyl)-2-pyridinyl] 3-fluorobenzenesulfonate (PubChem CID 2747415) has the molecular formula C12H7F4NO3S and a molecular weight of 321.25 g/mol. Its IUPAC name is [3-(trifluoromethyl)-2-pyridinyl] 3-fluorobenzenesulfonate.

Molecular Properties

Compound Name[3-(trifluoromethyl)-2-pyridinyl] 3-fluorobenzenesulfonate
PubChem CID2747415
Molecular FormulaC12H7F4NO3S
Molecular Weight321.25 g/mol
Exact Mass321.01
IUPAC Name[3-(trifluoromethyl)-2-pyridinyl] 3-fluorobenzenesulfonate
SMILESO=S(=O)(Oc1ncccc1C(F)(F)F)c1cccc(F)c1
InChIInChI=1S/C12H7F4NO3S/c13-8-3-1-4-9(7-8)21(18,19)20-11-10(12(14,15)16)5-2-6-17-11/h1-7H
InChIKeyNLJQJGZOWAHDGH-UHFFFAOYSA-N
XLogP3.01
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.25
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(trifluoromethyl)-2-pyridinyl] 3-fluorobenzenesulfonate?
The IUPAC name of [3-(trifluoromethyl)-2-pyridinyl] 3-fluorobenzenesulfonate (CID 2747415) is [3-(trifluoromethyl)-2-pyridinyl] 3-fluorobenzenesulfonate.
What is the SMILES notation for [3-(trifluoromethyl)-2-pyridinyl] 3-fluorobenzenesulfonate?
The canonical SMILES for [3-(trifluoromethyl)-2-pyridinyl] 3-fluorobenzenesulfonate is O=S(=O)(Oc1ncccc1C(F)(F)F)c1cccc(F)c1.
What is the InChIKey of [3-(trifluoromethyl)-2-pyridinyl] 3-fluorobenzenesulfonate?
The InChIKey is NLJQJGZOWAHDGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7F4NO3S/c13-8-3-1-4-9(7-8)21(18,19)20-11-10(12(14,15)16)5-2-6-17-11/h1-7H.
What are the key properties of [3-(trifluoromethyl)-2-pyridinyl] 3-fluorobenzenesulfonate?
[3-(trifluoromethyl)-2-pyridinyl] 3-fluorobenzenesulfonate has a molecular weight of 321.25 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(trifluoromethyl)-2-pyridinyl] 3-fluorobenzenesulfonate is sourced from PubChem (CID 2747415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).