2-[3-(benzenesulfonyl)-4-[[3-(trifluoromethyl)phenyl]methoxy]phenoxy]-3-chloro-5-(trifluoromethyl)pyridine

C26H16ClF6NO4S — CID 2769052

IUPAC2-[3-(benzenesulfonyl)-4-[[3-(trifluoromethyl)phenyl]methoxy]phenoxy]-3-chloro-5-(trifluoromethyl)pyridine
SMILESO=S(=O)(c1ccccc1)c1cc(Oc2ncc(C(F)(F)F)cc2Cl)ccc1OCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C26H16ClF6NO4S/c27-21-12-18(26(31,32)33)14-34-24(21)38-19-9-10-22(23(13-19)39(35,36)20-7-2-1-3-8-20)37-15-16-5-4-6-17(11-16)25(28,29)30/h1-14H,15H2
InChIKeyHMZPLRDZKFFNGR-UHFFFAOYSA-N
MW587.93 g/mol
LogP7.98
Rot. Bonds7

About 2-[3-(benzenesulfonyl)-4-[[3-(trifluoromethyl)phenyl]methoxy]phenoxy]-3-chloro-5-(trifluoromethyl)pyridine

2-[3-(benzenesulfonyl)-4-[[3-(trifluoromethyl)phenyl]methoxy]phenoxy]-3-chloro-5-(trifluoromethyl)pyridine (PubChem CID 2769052) has the molecular formula C26H16ClF6NO4S and a molecular weight of 587.93 g/mol. Its IUPAC name is 2-[3-(benzenesulfonyl)-4-[[3-(trifluoromethyl)phenyl]methoxy]phenoxy]-3-chloro-5-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name2-[3-(benzenesulfonyl)-4-[[3-(trifluoromethyl)phenyl]methoxy]phenoxy]-3-chloro-5-(trifluoromethyl)pyridine
PubChem CID2769052
Molecular FormulaC26H16ClF6NO4S
Molecular Weight587.93 g/mol
Exact Mass587.04
IUPAC Name2-[3-(benzenesulfonyl)-4-[[3-(trifluoromethyl)phenyl]methoxy]phenoxy]-3-chloro-5-(trifluoromethyl)pyridine
SMILESO=S(=O)(c1ccccc1)c1cc(Oc2ncc(C(F)(F)F)cc2Cl)ccc1OCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C26H16ClF6NO4S/c27-21-12-18(26(31,32)33)14-34-24(21)38-19-9-10-22(23(13-19)39(35,36)20-7-2-1-3-8-20)37-15-16-5-4-6-17(11-16)25(28,29)30/h1-14H,15H2
InChIKeyHMZPLRDZKFFNGR-UHFFFAOYSA-N
XLogP7.98
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.93
LogP ≤ 57.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(benzenesulfonyl)-4-[[3-(trifluoromethyl)phenyl]methoxy]phenoxy]-3-chloro-5-(trifluoromethyl)pyridine?
The IUPAC name of 2-[3-(benzenesulfonyl)-4-[[3-(trifluoromethyl)phenyl]methoxy]phenoxy]-3-chloro-5-(trifluoromethyl)pyridine (CID 2769052) is 2-[3-(benzenesulfonyl)-4-[[3-(trifluoromethyl)phenyl]methoxy]phenoxy]-3-chloro-5-(trifluoromethyl)pyridine.
What is the SMILES notation for 2-[3-(benzenesulfonyl)-4-[[3-(trifluoromethyl)phenyl]methoxy]phenoxy]-3-chloro-5-(trifluoromethyl)pyridine?
The canonical SMILES for 2-[3-(benzenesulfonyl)-4-[[3-(trifluoromethyl)phenyl]methoxy]phenoxy]-3-chloro-5-(trifluoromethyl)pyridine is O=S(=O)(c1ccccc1)c1cc(Oc2ncc(C(F)(F)F)cc2Cl)ccc1OCc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[3-(benzenesulfonyl)-4-[[3-(trifluoromethyl)phenyl]methoxy]phenoxy]-3-chloro-5-(trifluoromethyl)pyridine?
The InChIKey is HMZPLRDZKFFNGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16ClF6NO4S/c27-21-12-18(26(31,32)33)14-34-24(21)38-19-9-10-22(23(13-19)39(35,36)20-7-2-1-3-8-20)37-15-16-5-4-6-17(11-16)25(28,29)30/h1-14H,15H2.
What are the key properties of 2-[3-(benzenesulfonyl)-4-[[3-(trifluoromethyl)phenyl]methoxy]phenoxy]-3-chloro-5-(trifluoromethyl)pyridine?
2-[3-(benzenesulfonyl)-4-[[3-(trifluoromethyl)phenyl]methoxy]phenoxy]-3-chloro-5-(trifluoromethyl)pyridine has a molecular weight of 587.93 g/mol, XLogP of 7.98, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(benzenesulfonyl)-4-[[3-(trifluoromethyl)phenyl]methoxy]phenoxy]-3-chloro-5-(trifluoromethyl)pyridine is sourced from PubChem (CID 2769052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).