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

C25H16Cl2F3NO4S — CID 2769043

IUPAC2-[3-(benzenesulfonyl)-4-[(4-chlorophenyl)methoxy]phenoxy]-3-chloro-5-(trifluoromethyl)pyridine
SMILESO=S(=O)(c1ccccc1)c1cc(Oc2ncc(C(F)(F)F)cc2Cl)ccc1OCc1ccc(Cl)cc1
InChIInChI=1S/C25H16Cl2F3NO4S/c26-18-8-6-16(7-9-18)15-34-22-11-10-19(13-23(22)36(32,33)20-4-2-1-3-5-20)35-24-21(27)12-17(14-31-24)25(28,29)30/h1-14H,15H2
InChIKeyPSSOOPKGIPSMHW-UHFFFAOYSA-N
MW554.37 g/mol
LogP7.61
Rot. Bonds7

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

2-[3-(benzenesulfonyl)-4-[(4-chlorophenyl)methoxy]phenoxy]-3-chloro-5-(trifluoromethyl)pyridine (PubChem CID 2769043) has the molecular formula C25H16Cl2F3NO4S and a molecular weight of 554.37 g/mol. Its IUPAC name is 2-[3-(benzenesulfonyl)-4-[(4-chlorophenyl)methoxy]phenoxy]-3-chloro-5-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name2-[3-(benzenesulfonyl)-4-[(4-chlorophenyl)methoxy]phenoxy]-3-chloro-5-(trifluoromethyl)pyridine
PubChem CID2769043
Molecular FormulaC25H16Cl2F3NO4S
Molecular Weight554.37 g/mol
Exact Mass553.01
IUPAC Name2-[3-(benzenesulfonyl)-4-[(4-chlorophenyl)methoxy]phenoxy]-3-chloro-5-(trifluoromethyl)pyridine
SMILESO=S(=O)(c1ccccc1)c1cc(Oc2ncc(C(F)(F)F)cc2Cl)ccc1OCc1ccc(Cl)cc1
InChIInChI=1S/C25H16Cl2F3NO4S/c26-18-8-6-16(7-9-18)15-34-22-11-10-19(13-23(22)36(32,33)20-4-2-1-3-5-20)35-24-21(27)12-17(14-31-24)25(28,29)30/h1-14H,15H2
InChIKeyPSSOOPKGIPSMHW-UHFFFAOYSA-N
XLogP7.61
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.37
LogP ≤ 57.61
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-[(4-chlorophenyl)methoxy]phenoxy]-3-chloro-5-(trifluoromethyl)pyridine?
The IUPAC name of 2-[3-(benzenesulfonyl)-4-[(4-chlorophenyl)methoxy]phenoxy]-3-chloro-5-(trifluoromethyl)pyridine (CID 2769043) is 2-[3-(benzenesulfonyl)-4-[(4-chlorophenyl)methoxy]phenoxy]-3-chloro-5-(trifluoromethyl)pyridine.
What is the SMILES notation for 2-[3-(benzenesulfonyl)-4-[(4-chlorophenyl)methoxy]phenoxy]-3-chloro-5-(trifluoromethyl)pyridine?
The canonical SMILES for 2-[3-(benzenesulfonyl)-4-[(4-chlorophenyl)methoxy]phenoxy]-3-chloro-5-(trifluoromethyl)pyridine is O=S(=O)(c1ccccc1)c1cc(Oc2ncc(C(F)(F)F)cc2Cl)ccc1OCc1ccc(Cl)cc1.
What is the InChIKey of 2-[3-(benzenesulfonyl)-4-[(4-chlorophenyl)methoxy]phenoxy]-3-chloro-5-(trifluoromethyl)pyridine?
The InChIKey is PSSOOPKGIPSMHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16Cl2F3NO4S/c26-18-8-6-16(7-9-18)15-34-22-11-10-19(13-23(22)36(32,33)20-4-2-1-3-5-20)35-24-21(27)12-17(14-31-24)25(28,29)30/h1-14H,15H2.
What are the key properties of 2-[3-(benzenesulfonyl)-4-[(4-chlorophenyl)methoxy]phenoxy]-3-chloro-5-(trifluoromethyl)pyridine?
2-[3-(benzenesulfonyl)-4-[(4-chlorophenyl)methoxy]phenoxy]-3-chloro-5-(trifluoromethyl)pyridine has a molecular weight of 554.37 g/mol, XLogP of 7.61, 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-[(4-chlorophenyl)methoxy]phenoxy]-3-chloro-5-(trifluoromethyl)pyridine is sourced from PubChem (CID 2769043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).