1-chloro-3-fluoro-2-[[4-[1-[3-(trifluoromethyl)phenyl]sulfonylpropyl]phenoxy]methyl]benzene

C23H19ClF4O3S — CID 123981628

IUPAC1-chloro-3-fluoro-2-[[4-[1-[3-(trifluoromethyl)phenyl]sulfonylpropyl]phenoxy]methyl]benzene
SMILESCCC(c1ccc(OCc2c(F)cccc2Cl)cc1)S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H19ClF4O3S/c1-2-22(32(29,30)18-6-3-5-16(13-18)23(26,27)28)15-9-11-17(12-10-15)31-14-19-20(24)7-4-8-21(19)25/h3-13,22H,2,14H2,1H3
InChIKeyYMDROJXISNRXMV-UHFFFAOYSA-N
MW486.91 g/mol
LogP7.00
Rot. Bonds7

About 1-chloro-3-fluoro-2-[[4-[1-[3-(trifluoromethyl)phenyl]sulfonylpropyl]phenoxy]methyl]benzene

1-chloro-3-fluoro-2-[[4-[1-[3-(trifluoromethyl)phenyl]sulfonylpropyl]phenoxy]methyl]benzene (PubChem CID 123981628) has the molecular formula C23H19ClF4O3S and a molecular weight of 486.91 g/mol. Its IUPAC name is 1-chloro-3-fluoro-2-[[4-[1-[3-(trifluoromethyl)phenyl]sulfonylpropyl]phenoxy]methyl]benzene.

Molecular Properties

Compound Name1-chloro-3-fluoro-2-[[4-[1-[3-(trifluoromethyl)phenyl]sulfonylpropyl]phenoxy]methyl]benzene
PubChem CID123981628
Molecular FormulaC23H19ClF4O3S
Molecular Weight486.91 g/mol
Exact Mass486.07
IUPAC Name1-chloro-3-fluoro-2-[[4-[1-[3-(trifluoromethyl)phenyl]sulfonylpropyl]phenoxy]methyl]benzene
SMILESCCC(c1ccc(OCc2c(F)cccc2Cl)cc1)S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H19ClF4O3S/c1-2-22(32(29,30)18-6-3-5-16(13-18)23(26,27)28)15-9-11-17(12-10-15)31-14-19-20(24)7-4-8-21(19)25/h3-13,22H,2,14H2,1H3
InChIKeyYMDROJXISNRXMV-UHFFFAOYSA-N
XLogP7.00
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.91
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-chloro-3-fluoro-2-[[4-[1-[3-(trifluoromethyl)phenyl]sulfonylpropyl]phenoxy]methyl]benzene with MolForge

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

Launch Full Analysis

Related Compounds

(3S,4R)-4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3-methyl-3,4-dihydro-2H-chromene
CID 46884829
1,3-Dichloro-5-[2-(4-ethylsulfonylphenyl)ethoxy]-2-[2-(trifluoromethoxy)phenyl]benzene
CID 162675227
4-((4-Chlorophenyl)sulfonyl)-5,8-difluorochroman
CID 24875527
1-(3-Chloro-5-fluorophenoxy)-4-(difluoromethylsulfonyl)-2-methylbenzene
CID 117942418
2-chloro-4-fluoro-1-[(E)-2-[(4-methoxyphenyl)methylsulfonyl]ethenyl]benzene
CID 24755398
1-(3-Chloro-5-fluorophenoxy)-4-(trifluoromethyl)-2-(trifluoromethylsulfonyl)benzene
CID 117942899
(R)-(5-(4-(benzyloxy)phenyl)-1,1-difluoropent-1-en-3-yl)(m-tolyl)sulfane
CID 162623347
2-Chloro-4-fluoro-1-[3-(4-fluorophenoxy)propylsulfinylmethyl]benzene
CID 47022778
(R)-(5-(4-(benzyloxy)phenyl)-1,1-difluoropent-1-en-3-yl)(4-chlorophenyl)sulfane
CID 162623263
(Z)-(5-(4-(benzyloxy)phenyl)-1,1-difluoropent-2-en-2-yl)(4-chlorophenyl)sulfane
CID 162623314
actinium;(Z)-4-[4-[2-[2-[bis(4-chlorophenyl)methoxy]ethylsulfonyl]ethoxy]phenyl]-1,1,1-trifluorobut-2-en-2-ol
CID 22949889
2-[1-(4-Chlorophenyl)sulfonyl-3-(4-methoxyphenyl)propyl]-1,4-difluorobenzene
CID 23028719

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-fluoro-2-[[4-[1-[3-(trifluoromethyl)phenyl]sulfonylpropyl]phenoxy]methyl]benzene?
The IUPAC name of 1-chloro-3-fluoro-2-[[4-[1-[3-(trifluoromethyl)phenyl]sulfonylpropyl]phenoxy]methyl]benzene (CID 123981628) is 1-chloro-3-fluoro-2-[[4-[1-[3-(trifluoromethyl)phenyl]sulfonylpropyl]phenoxy]methyl]benzene.
What is the SMILES notation for 1-chloro-3-fluoro-2-[[4-[1-[3-(trifluoromethyl)phenyl]sulfonylpropyl]phenoxy]methyl]benzene?
The canonical SMILES for 1-chloro-3-fluoro-2-[[4-[1-[3-(trifluoromethyl)phenyl]sulfonylpropyl]phenoxy]methyl]benzene is CCC(c1ccc(OCc2c(F)cccc2Cl)cc1)S(=O)(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-chloro-3-fluoro-2-[[4-[1-[3-(trifluoromethyl)phenyl]sulfonylpropyl]phenoxy]methyl]benzene?
The InChIKey is YMDROJXISNRXMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClF4O3S/c1-2-22(32(29,30)18-6-3-5-16(13-18)23(26,27)28)15-9-11-17(12-10-15)31-14-19-20(24)7-4-8-21(19)25/h3-13,22H,2,14H2,1H3.
What are the key properties of 1-chloro-3-fluoro-2-[[4-[1-[3-(trifluoromethyl)phenyl]sulfonylpropyl]phenoxy]methyl]benzene?
1-chloro-3-fluoro-2-[[4-[1-[3-(trifluoromethyl)phenyl]sulfonylpropyl]phenoxy]methyl]benzene has a molecular weight of 486.91 g/mol, XLogP of 7.00, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-fluoro-2-[[4-[1-[3-(trifluoromethyl)phenyl]sulfonylpropyl]phenoxy]methyl]benzene is sourced from PubChem (CID 123981628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).