1-methylsulfonyl-2-[[3-(trifluoromethoxy)phenyl]methoxymethylsulfonyl]benzene

C16H15F3O6S2 — CID 159328627

IUPAC1-methylsulfonyl-2-[[3-(trifluoromethoxy)phenyl]methoxymethylsulfonyl]benzene
SMILESCS(=O)(=O)c1ccccc1S(=O)(=O)COCc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C16H15F3O6S2/c1-26(20,21)14-7-2-3-8-15(14)27(22,23)11-24-10-12-5-4-6-13(9-12)25-16(17,18)19/h2-9H,10-11H2,1H3
InChIKeyLERQBPSHFQCKTK-UHFFFAOYSA-N
MW424.42 g/mol
LogP2.94
Rot. Bonds7

About 1-methylsulfonyl-2-[[3-(trifluoromethoxy)phenyl]methoxymethylsulfonyl]benzene

1-methylsulfonyl-2-[[3-(trifluoromethoxy)phenyl]methoxymethylsulfonyl]benzene (PubChem CID 159328627) has the molecular formula C16H15F3O6S2 and a molecular weight of 424.42 g/mol. Its IUPAC name is 1-methylsulfonyl-2-[[3-(trifluoromethoxy)phenyl]methoxymethylsulfonyl]benzene.

Molecular Properties

Compound Name1-methylsulfonyl-2-[[3-(trifluoromethoxy)phenyl]methoxymethylsulfonyl]benzene
PubChem CID159328627
Molecular FormulaC16H15F3O6S2
Molecular Weight424.42 g/mol
Exact Mass424.03
IUPAC Name1-methylsulfonyl-2-[[3-(trifluoromethoxy)phenyl]methoxymethylsulfonyl]benzene
SMILESCS(=O)(=O)c1ccccc1S(=O)(=O)COCc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C16H15F3O6S2/c1-26(20,21)14-7-2-3-8-15(14)27(22,23)11-24-10-12-5-4-6-13(9-12)25-16(17,18)19/h2-9H,10-11H2,1H3
InChIKeyLERQBPSHFQCKTK-UHFFFAOYSA-N
XLogP2.94
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.42
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-methylsulfonyl-2-[[3-(trifluoromethoxy)phenyl]methoxymethylsulfonyl]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

1-methyl-4-[[3-(trifluoromethoxy)phenyl]methoxy]benzene
CID 143173489
1-(trifluoromethoxy)-3-[[3-(trifluoromethoxy)phenyl]methyl]benzene
CID 87763466
2-ethyl-N-[[3-(trifluoromethoxy)phenyl]methyl]aniline
CID 107104393
N-[[3-(trifluoromethoxy)phenyl]methyl]naphthalene-1-sulfonamide
CID 3854839
[3-(trifluoromethoxy)phenyl] methanesulfonate
CID 18424473
3-oxo-4-[[3-(trifluoromethoxy)phenyl]methoxy]butanenitrile
CID 70456811
2,3-dimethyl-N-[[3-(trifluoromethoxy)phenyl]methyl]aniline
CID 107104398
methyl-[[3-(trifluoromethoxy)phenyl]methyl]phosphane
CID 142185562
N-[[3-(trifluoromethoxy)phenyl]methyl]aniline
CID 83335491
2-[[3-(trifluoromethoxy)phenyl]methylamino]ethanesulfonamide
CID 107104428
1-butyl-3-(trifluoromethoxy)benzene
CID 57030134
ethane;3-(trifluoromethoxy)phenol
CID 143201974

Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonyl-2-[[3-(trifluoromethoxy)phenyl]methoxymethylsulfonyl]benzene?
The IUPAC name of 1-methylsulfonyl-2-[[3-(trifluoromethoxy)phenyl]methoxymethylsulfonyl]benzene (CID 159328627) is 1-methylsulfonyl-2-[[3-(trifluoromethoxy)phenyl]methoxymethylsulfonyl]benzene.
What is the SMILES notation for 1-methylsulfonyl-2-[[3-(trifluoromethoxy)phenyl]methoxymethylsulfonyl]benzene?
The canonical SMILES for 1-methylsulfonyl-2-[[3-(trifluoromethoxy)phenyl]methoxymethylsulfonyl]benzene is CS(=O)(=O)c1ccccc1S(=O)(=O)COCc1cccc(OC(F)(F)F)c1.
What is the InChIKey of 1-methylsulfonyl-2-[[3-(trifluoromethoxy)phenyl]methoxymethylsulfonyl]benzene?
The InChIKey is LERQBPSHFQCKTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3O6S2/c1-26(20,21)14-7-2-3-8-15(14)27(22,23)11-24-10-12-5-4-6-13(9-12)25-16(17,18)19/h2-9H,10-11H2,1H3.
What are the key properties of 1-methylsulfonyl-2-[[3-(trifluoromethoxy)phenyl]methoxymethylsulfonyl]benzene?
1-methylsulfonyl-2-[[3-(trifluoromethoxy)phenyl]methoxymethylsulfonyl]benzene has a molecular weight of 424.42 g/mol, XLogP of 2.94, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonyl-2-[[3-(trifluoromethoxy)phenyl]methoxymethylsulfonyl]benzene is sourced from PubChem (CID 159328627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).