methyl 4-[2-(benzenesulfonyl)-1-(trifluoromethylsulfanyl)ethyl]benzoate

C17H15F3O4S2 — CID 138972394

IUPACmethyl 4-[2-(benzenesulfonyl)-1-(trifluoromethylsulfanyl)ethyl]benzoate
SMILESCOC(=O)c1ccc(C(CS(=O)(=O)c2ccccc2)SC(F)(F)F)cc1
InChIInChI=1S/C17H15F3O4S2/c1-24-16(21)13-9-7-12(8-10-13)15(25-17(18,19)20)11-26(22,23)14-5-3-2-4-6-14/h2-10,15H,11H2,1H3
InChIKeyQNHORKNPCIBGIX-UHFFFAOYSA-N
MW404.43 g/mol
LogP4.24
Rot. Bonds6

About methyl 4-[2-(benzenesulfonyl)-1-(trifluoromethylsulfanyl)ethyl]benzoate

methyl 4-[2-(benzenesulfonyl)-1-(trifluoromethylsulfanyl)ethyl]benzoate (PubChem CID 138972394) has the molecular formula C17H15F3O4S2 and a molecular weight of 404.43 g/mol. Its IUPAC name is methyl 4-[2-(benzenesulfonyl)-1-(trifluoromethylsulfanyl)ethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-(benzenesulfonyl)-1-(trifluoromethylsulfanyl)ethyl]benzoate
PubChem CID138972394
Molecular FormulaC17H15F3O4S2
Molecular Weight404.43 g/mol
Exact Mass404.04
IUPAC Namemethyl 4-[2-(benzenesulfonyl)-1-(trifluoromethylsulfanyl)ethyl]benzoate
SMILESCOC(=O)c1ccc(C(CS(=O)(=O)c2ccccc2)SC(F)(F)F)cc1
InChIInChI=1S/C17H15F3O4S2/c1-24-16(21)13-9-7-12(8-10-13)15(25-17(18,19)20)11-26(22,23)14-5-3-2-4-6-14/h2-10,15H,11H2,1H3
InChIKeyQNHORKNPCIBGIX-UHFFFAOYSA-N
XLogP4.24
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1,3-Diarylprop-2-yn-1-one, 13p
CID 11559217
Benzoic acid, 4,4'-sulfonylbis-, 1,1'-dibutyl ester
CID 77592
Dimethyl 4,4'-sulphonyldibenzoate
CID 77583
Benzyl 4-{[(4-methylphenyl)sulfonyl]methyl}benzoate
CID 1310026
Methyl 4-[({3-[(4-methylphenyl)sulfonyl]propanoyl}oxy)methyl]benzoate
CID 1303299
2-(4-Methanesulfonyl-phenyl)-6-methyl-3-(4-trifluoromethyl-phenyl)-pyran-4-one
CID 9931274
US9771320, Example 70
CID 118220708
US9771320, Example 99
CID 122677024
Methyl 4-((phenylsulfonyl)methyl)benzoate
CID 364981
Methyl 3-((phenylthio)methyl)benzoate
CID 15664721
4-[(Benzenesulfonyl)methyl]benzoic acid
CID 366570
Methyl 4-{[(4-methylphenyl)sulfonyl]methyl}benzoate
CID 958564

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(benzenesulfonyl)-1-(trifluoromethylsulfanyl)ethyl]benzoate?
The IUPAC name of methyl 4-[2-(benzenesulfonyl)-1-(trifluoromethylsulfanyl)ethyl]benzoate (CID 138972394) is methyl 4-[2-(benzenesulfonyl)-1-(trifluoromethylsulfanyl)ethyl]benzoate.
What is the SMILES notation for methyl 4-[2-(benzenesulfonyl)-1-(trifluoromethylsulfanyl)ethyl]benzoate?
The canonical SMILES for methyl 4-[2-(benzenesulfonyl)-1-(trifluoromethylsulfanyl)ethyl]benzoate is COC(=O)c1ccc(C(CS(=O)(=O)c2ccccc2)SC(F)(F)F)cc1.
What is the InChIKey of methyl 4-[2-(benzenesulfonyl)-1-(trifluoromethylsulfanyl)ethyl]benzoate?
The InChIKey is QNHORKNPCIBGIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3O4S2/c1-24-16(21)13-9-7-12(8-10-13)15(25-17(18,19)20)11-26(22,23)14-5-3-2-4-6-14/h2-10,15H,11H2,1H3.
What are the key properties of methyl 4-[2-(benzenesulfonyl)-1-(trifluoromethylsulfanyl)ethyl]benzoate?
methyl 4-[2-(benzenesulfonyl)-1-(trifluoromethylsulfanyl)ethyl]benzoate has a molecular weight of 404.43 g/mol, XLogP of 4.24, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(benzenesulfonyl)-1-(trifluoromethylsulfanyl)ethyl]benzoate is sourced from PubChem (CID 138972394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).