4-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyloxane

C25H21ClF4O4S — CID 123399695

IUPAC4-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyloxane
SMILESO=S(=O)(c1cccc(C(F)(F)F)c1)C1(c2ccc(OCc3c(F)cccc3Cl)cc2)CCOCC1
InChIInChI=1S/C25H21ClF4O4S/c26-22-5-2-6-23(27)21(22)16-34-19-9-7-17(8-10-19)24(11-13-33-14-12-24)35(31,32)20-4-1-3-18(15-20)25(28,29)30/h1-10,15H,11-14,16H2
InChIKeyFRHONBODSDRATQ-UHFFFAOYSA-N
MW528.95 g/mol
LogP6.56
Rot. Bonds6

About 4-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyloxane

4-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyloxane (PubChem CID 123399695) has the molecular formula C25H21ClF4O4S and a molecular weight of 528.95 g/mol. Its IUPAC name is 4-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyloxane.

Molecular Properties

Compound Name4-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyloxane
PubChem CID123399695
Molecular FormulaC25H21ClF4O4S
Molecular Weight528.95 g/mol
Exact Mass528.08
IUPAC Name4-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyloxane
SMILESO=S(=O)(c1cccc(C(F)(F)F)c1)C1(c2ccc(OCc3c(F)cccc3Cl)cc2)CCOCC1
InChIInChI=1S/C25H21ClF4O4S/c26-22-5-2-6-23(27)21(22)16-34-19-9-7-17(8-10-19)24(11-13-33-14-12-24)35(31,32)20-4-1-3-18(15-20)25(28,29)30/h1-10,15H,11-14,16H2
InChIKeyFRHONBODSDRATQ-UHFFFAOYSA-N
XLogP6.56
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.95
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyloxane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyloxane?
The IUPAC name of 4-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyloxane (CID 123399695) is 4-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyloxane.
What is the SMILES notation for 4-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyloxane?
The canonical SMILES for 4-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyloxane is O=S(=O)(c1cccc(C(F)(F)F)c1)C1(c2ccc(OCc3c(F)cccc3Cl)cc2)CCOCC1.
What is the InChIKey of 4-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyloxane?
The InChIKey is FRHONBODSDRATQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClF4O4S/c26-22-5-2-6-23(27)21(22)16-34-19-9-7-17(8-10-19)24(11-13-33-14-12-24)35(31,32)20-4-1-3-18(15-20)25(28,29)30/h1-10,15H,11-14,16H2.
What are the key properties of 4-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyloxane?
4-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyloxane has a molecular weight of 528.95 g/mol, XLogP of 6.56, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyloxane is sourced from PubChem (CID 123399695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).