[3-(trifluoromethyl)-2-pyridinyl] 4-(trifluoromethyl)benzenesulfonate

C13H7F6NO3S — CID 2747416

IUPAC[3-(trifluoromethyl)-2-pyridinyl] 4-(trifluoromethyl)benzenesulfonate
SMILESO=S(=O)(Oc1ncccc1C(F)(F)F)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H7F6NO3S/c14-12(15,16)8-3-5-9(6-4-8)24(21,22)23-11-10(13(17,18)19)2-1-7-20-11/h1-7H
InChIKeyQHFUKPZAGZPIRT-UHFFFAOYSA-N
MW371.26 g/mol
LogP3.89
Rot. Bonds3

About [3-(trifluoromethyl)-2-pyridinyl] 4-(trifluoromethyl)benzenesulfonate

[3-(trifluoromethyl)-2-pyridinyl] 4-(trifluoromethyl)benzenesulfonate (PubChem CID 2747416) has the molecular formula C13H7F6NO3S and a molecular weight of 371.26 g/mol. Its IUPAC name is [3-(trifluoromethyl)-2-pyridinyl] 4-(trifluoromethyl)benzenesulfonate.

Molecular Properties

Compound Name[3-(trifluoromethyl)-2-pyridinyl] 4-(trifluoromethyl)benzenesulfonate
PubChem CID2747416
Molecular FormulaC13H7F6NO3S
Molecular Weight371.26 g/mol
Exact Mass371.01
IUPAC Name[3-(trifluoromethyl)-2-pyridinyl] 4-(trifluoromethyl)benzenesulfonate
SMILESO=S(=O)(Oc1ncccc1C(F)(F)F)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H7F6NO3S/c14-12(15,16)8-3-5-9(6-4-8)24(21,22)23-11-10(13(17,18)19)2-1-7-20-11/h1-7H
InChIKeyQHFUKPZAGZPIRT-UHFFFAOYSA-N
XLogP3.89
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.26
LogP ≤ 53.89
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] 4-(trifluoromethyl)benzenesulfonate?
The IUPAC name of [3-(trifluoromethyl)-2-pyridinyl] 4-(trifluoromethyl)benzenesulfonate (CID 2747416) is [3-(trifluoromethyl)-2-pyridinyl] 4-(trifluoromethyl)benzenesulfonate.
What is the SMILES notation for [3-(trifluoromethyl)-2-pyridinyl] 4-(trifluoromethyl)benzenesulfonate?
The canonical SMILES for [3-(trifluoromethyl)-2-pyridinyl] 4-(trifluoromethyl)benzenesulfonate is O=S(=O)(Oc1ncccc1C(F)(F)F)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of [3-(trifluoromethyl)-2-pyridinyl] 4-(trifluoromethyl)benzenesulfonate?
The InChIKey is QHFUKPZAGZPIRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7F6NO3S/c14-12(15,16)8-3-5-9(6-4-8)24(21,22)23-11-10(13(17,18)19)2-1-7-20-11/h1-7H.
What are the key properties of [3-(trifluoromethyl)-2-pyridinyl] 4-(trifluoromethyl)benzenesulfonate?
[3-(trifluoromethyl)-2-pyridinyl] 4-(trifluoromethyl)benzenesulfonate has a molecular weight of 371.26 g/mol, XLogP of 3.89, 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] 4-(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 2747416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).