1,3-dichloro-5-[(4-ethylsulfonylphenyl)methoxymethyl]-2-[2-(trifluoromethoxy)phenyl]benzene

C23H19Cl2F3O4S — CID 162665258

IUPAC1,3-dichloro-5-[(4-ethylsulfonylphenyl)methoxymethyl]-2-[2-(trifluoromethoxy)phenyl]benzene
SMILESCCS(=O)(=O)c1ccc(COCc2cc(Cl)c(-c3ccccc3OC(F)(F)F)c(Cl)c2)cc1
InChIInChI=1S/C23H19Cl2F3O4S/c1-2-33(29,30)17-9-7-15(8-10-17)13-31-14-16-11-19(24)22(20(25)12-16)18-5-3-4-6-21(18)32-23(26,27)28/h3-12H,2,13-14H2,1H3
InChIKeyKBQDCPJGPVLGKK-UHFFFAOYSA-N
MW519.37 g/mol
LogP7.07
Rot. Bonds8

About 1,3-dichloro-5-[(4-ethylsulfonylphenyl)methoxymethyl]-2-[2-(trifluoromethoxy)phenyl]benzene

1,3-dichloro-5-[(4-ethylsulfonylphenyl)methoxymethyl]-2-[2-(trifluoromethoxy)phenyl]benzene (PubChem CID 162665258) has the molecular formula C23H19Cl2F3O4S and a molecular weight of 519.37 g/mol. Its IUPAC name is 1,3-dichloro-5-[(4-ethylsulfonylphenyl)methoxymethyl]-2-[2-(trifluoromethoxy)phenyl]benzene.

Molecular Properties

Compound Name1,3-dichloro-5-[(4-ethylsulfonylphenyl)methoxymethyl]-2-[2-(trifluoromethoxy)phenyl]benzene
PubChem CID162665258
Molecular FormulaC23H19Cl2F3O4S
Molecular Weight519.37 g/mol
Exact Mass518.03
IUPAC Name1,3-dichloro-5-[(4-ethylsulfonylphenyl)methoxymethyl]-2-[2-(trifluoromethoxy)phenyl]benzene
SMILESCCS(=O)(=O)c1ccc(COCc2cc(Cl)c(-c3ccccc3OC(F)(F)F)c(Cl)c2)cc1
InChIInChI=1S/C23H19Cl2F3O4S/c1-2-33(29,30)17-9-7-15(8-10-17)13-31-14-16-11-19(24)22(20(25)12-16)18-5-3-4-6-21(18)32-23(26,27)28/h3-12H,2,13-14H2,1H3
InChIKeyKBQDCPJGPVLGKK-UHFFFAOYSA-N
XLogP7.07
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.37
LogP ≤ 57.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1,3-Dichloro-5-[2-(4-ethylsulfonylphenyl)ethoxy]-2-[2-(trifluoromethoxy)phenyl]benzene
CID 162675227
4-[[4-(2,4-Dichlorophenyl)-2-(trifluoromethoxy)phenyl]sulfonylmethyl]cyclohexan-1-ol
CID 58344179
4-(2,4-Dichlorophenyl)-1-[(4-methylcyclohexyl)methylsulfonyl]-2-(trifluoromethoxy)benzene
CID 58344222
5-Chloro-4'-[(4-fluorophenyl)sulfonyl]-2-methoxybiphenyl
CID 67238967
2-Chloro-5'-fluoro-2'-methoxybiphenyl-4-yl phenyl sulfone
CID 67238998
3'-Chloro-5-fluoro-2-methoxy-4'-(phenylsulfonyl)biphenyl
CID 67239287
3-Chlorophenyl 2,5'-difluoro-2'-methoxybiphenyl-4-yl sulfone
CID 67239305
5-Chloro-3'-fluoro-4'-[(4-fluorophenyl)sulfonyl]-2-methoxybiphenyl
CID 67239788
5'-Chloro-3,5-difluoro-2'-methoxybiphenyl-4-yl phenyl sulfone
CID 67240070
5'-Chloro-4-[(4-fluorophenyl)sulfonyl]-2'-methoxy-2-methylbiphenyl
CID 67240287
5'-Chloro-2-fluoro-4-[(4-fluorophenyl)sulfonyl]-2'-methoxybiphenyl
CID 67240864
5'-Chloro-2-fluoro-2'-methoxybiphenyl-4-yl phenyl sulfone
CID 67241540

Frequently Asked Questions

What is the IUPAC name of 1,3-dichloro-5-[(4-ethylsulfonylphenyl)methoxymethyl]-2-[2-(trifluoromethoxy)phenyl]benzene?
The IUPAC name of 1,3-dichloro-5-[(4-ethylsulfonylphenyl)methoxymethyl]-2-[2-(trifluoromethoxy)phenyl]benzene (CID 162665258) is 1,3-dichloro-5-[(4-ethylsulfonylphenyl)methoxymethyl]-2-[2-(trifluoromethoxy)phenyl]benzene.
What is the SMILES notation for 1,3-dichloro-5-[(4-ethylsulfonylphenyl)methoxymethyl]-2-[2-(trifluoromethoxy)phenyl]benzene?
The canonical SMILES for 1,3-dichloro-5-[(4-ethylsulfonylphenyl)methoxymethyl]-2-[2-(trifluoromethoxy)phenyl]benzene is CCS(=O)(=O)c1ccc(COCc2cc(Cl)c(-c3ccccc3OC(F)(F)F)c(Cl)c2)cc1.
What is the InChIKey of 1,3-dichloro-5-[(4-ethylsulfonylphenyl)methoxymethyl]-2-[2-(trifluoromethoxy)phenyl]benzene?
The InChIKey is KBQDCPJGPVLGKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19Cl2F3O4S/c1-2-33(29,30)17-9-7-15(8-10-17)13-31-14-16-11-19(24)22(20(25)12-16)18-5-3-4-6-21(18)32-23(26,27)28/h3-12H,2,13-14H2,1H3.
What are the key properties of 1,3-dichloro-5-[(4-ethylsulfonylphenyl)methoxymethyl]-2-[2-(trifluoromethoxy)phenyl]benzene?
1,3-dichloro-5-[(4-ethylsulfonylphenyl)methoxymethyl]-2-[2-(trifluoromethoxy)phenyl]benzene has a molecular weight of 519.37 g/mol, XLogP of 7.07, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dichloro-5-[(4-ethylsulfonylphenyl)methoxymethyl]-2-[2-(trifluoromethoxy)phenyl]benzene is sourced from PubChem (CID 162665258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).