(4-pyridin-2-yloxyphenyl) 3-(trifluoromethyl)benzenesulfonate

C18H12F3NO4S — CID 24656913

IUPAC(4-pyridin-2-yloxyphenyl) 3-(trifluoromethyl)benzenesulfonate
SMILESO=S(=O)(Oc1ccc(Oc2ccccn2)cc1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H12F3NO4S/c19-18(20,21)13-4-3-5-16(12-13)27(23,24)26-15-9-7-14(8-10-15)25-17-6-1-2-11-22-17/h1-12H
InChIKeyBQOYYINYBHLNHR-UHFFFAOYSA-N
MW395.36 g/mol
LogP4.66
Rot. Bonds5

About (4-pyridin-2-yloxyphenyl) 3-(trifluoromethyl)benzenesulfonate

(4-pyridin-2-yloxyphenyl) 3-(trifluoromethyl)benzenesulfonate (PubChem CID 24656913) has the molecular formula C18H12F3NO4S and a molecular weight of 395.36 g/mol. Its IUPAC name is (4-pyridin-2-yloxyphenyl) 3-(trifluoromethyl)benzenesulfonate.

Molecular Properties

Compound Name(4-pyridin-2-yloxyphenyl) 3-(trifluoromethyl)benzenesulfonate
PubChem CID24656913
Molecular FormulaC18H12F3NO4S
Molecular Weight395.36 g/mol
Exact Mass395.04
IUPAC Name(4-pyridin-2-yloxyphenyl) 3-(trifluoromethyl)benzenesulfonate
SMILESO=S(=O)(Oc1ccc(Oc2ccccn2)cc1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H12F3NO4S/c19-18(20,21)13-4-3-5-16(12-13)27(23,24)26-15-9-7-14(8-10-15)25-17-6-1-2-11-22-17/h1-12H
InChIKeyBQOYYINYBHLNHR-UHFFFAOYSA-N
XLogP4.66
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.36
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (4-pyridin-2-yloxyphenyl) 3-(trifluoromethyl)benzenesulfonate?
The IUPAC name of (4-pyridin-2-yloxyphenyl) 3-(trifluoromethyl)benzenesulfonate (CID 24656913) is (4-pyridin-2-yloxyphenyl) 3-(trifluoromethyl)benzenesulfonate.
What is the SMILES notation for (4-pyridin-2-yloxyphenyl) 3-(trifluoromethyl)benzenesulfonate?
The canonical SMILES for (4-pyridin-2-yloxyphenyl) 3-(trifluoromethyl)benzenesulfonate is O=S(=O)(Oc1ccc(Oc2ccccn2)cc1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of (4-pyridin-2-yloxyphenyl) 3-(trifluoromethyl)benzenesulfonate?
The InChIKey is BQOYYINYBHLNHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F3NO4S/c19-18(20,21)13-4-3-5-16(12-13)27(23,24)26-15-9-7-14(8-10-15)25-17-6-1-2-11-22-17/h1-12H.
What are the key properties of (4-pyridin-2-yloxyphenyl) 3-(trifluoromethyl)benzenesulfonate?
(4-pyridin-2-yloxyphenyl) 3-(trifluoromethyl)benzenesulfonate has a molecular weight of 395.36 g/mol, XLogP of 4.66, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-pyridin-2-yloxyphenyl) 3-(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 24656913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).