1-[2-(benzenesulfonyl)-1-(trifluoromethylsulfanyl)ethyl]-3-methoxybenzene

C16H15F3O3S2 — CID 138972398

IUPAC1-[2-(benzenesulfonyl)-1-(trifluoromethylsulfanyl)ethyl]-3-methoxybenzene
SMILESCOc1cccc(C(CS(=O)(=O)c2ccccc2)SC(F)(F)F)c1
InChIInChI=1S/C16H15F3O3S2/c1-22-13-7-5-6-12(10-13)15(23-16(17,18)19)11-24(20,21)14-8-3-2-4-9-14/h2-10,15H,11H2,1H3
InChIKeyPYLANBBMWZEENR-UHFFFAOYSA-N
MW376.42 g/mol
LogP4.46
Rot. Bonds6

About 1-[2-(benzenesulfonyl)-1-(trifluoromethylsulfanyl)ethyl]-3-methoxybenzene

1-[2-(benzenesulfonyl)-1-(trifluoromethylsulfanyl)ethyl]-3-methoxybenzene (PubChem CID 138972398) has the molecular formula C16H15F3O3S2 and a molecular weight of 376.42 g/mol. Its IUPAC name is 1-[2-(benzenesulfonyl)-1-(trifluoromethylsulfanyl)ethyl]-3-methoxybenzene.

Molecular Properties

Compound Name1-[2-(benzenesulfonyl)-1-(trifluoromethylsulfanyl)ethyl]-3-methoxybenzene
PubChem CID138972398
Molecular FormulaC16H15F3O3S2
Molecular Weight376.42 g/mol
Exact Mass376.04
IUPAC Name1-[2-(benzenesulfonyl)-1-(trifluoromethylsulfanyl)ethyl]-3-methoxybenzene
SMILESCOc1cccc(C(CS(=O)(=O)c2ccccc2)SC(F)(F)F)c1
InChIInChI=1S/C16H15F3O3S2/c1-22-13-7-5-6-12(10-13)15(23-16(17,18)19)11-24(20,21)14-8-3-2-4-9-14/h2-10,15H,11H2,1H3
InChIKeyPYLANBBMWZEENR-UHFFFAOYSA-N
XLogP4.46
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-Methoxy-4-[2-(4-methylsulfonylphenyl)-1-cyclopentenyl]benzene
CID 10131479
3-(4-Methoxy-benzenesulfonyl)-4-phenyl-butane-1-thiol
CID 19366830
2-Fluoro-4-[2-(4-methanesulfonyl-phenyl)-cyclopent-1-enyl]-1-methoxy-benzene
CID 9902810
1,2-Difluoro-4-(3-fluoro-4-methoxyphenyl)-5-[4-(methylsulfonyl)phenyl]benzene
CID 10548520
6-[4-(Methylsulfonyl)phenyl]-5-[4-(trifluoromethoxy)phenyl]spiro[2.4]hept-5-ene
CID 10597571
1,2-Difluoro-3-(3-fluoro-4-methoxyphenyl)-4-(4-methylsulfonylphenyl)benzene
CID 44394200
Rac-1,1,1-trifluoro-2-(4-(4-methoxyphenylsulfonyl)phenyl)propan-2-ol
CID 52946026
1-Methyl-4-[[4-(trifluoromethoxy)phenyl]methylsulfanylsulfonyl]benzene
CID 164614309
1-[[(E)-2-(4-fluorophenyl)ethenyl]sulfonylmethyl]-4-methoxybenzene
CID 9948470
4-Trifluoromethylthiobenzyl 4-trifluoromethylsulfonylphenyl ether
CID 18185327
3-(4-Methoxy-benzenesulfonyl)-3-phenyl-propane-1-thiol
CID 19366819
2-(3-methoxyphenyl)-6,7-dihydro-5H-1,4-dithiepine 1,1,4,4-tetraoxide
CID 9904495

Frequently Asked Questions

What is the IUPAC name of 1-[2-(benzenesulfonyl)-1-(trifluoromethylsulfanyl)ethyl]-3-methoxybenzene?
The IUPAC name of 1-[2-(benzenesulfonyl)-1-(trifluoromethylsulfanyl)ethyl]-3-methoxybenzene (CID 138972398) is 1-[2-(benzenesulfonyl)-1-(trifluoromethylsulfanyl)ethyl]-3-methoxybenzene.
What is the SMILES notation for 1-[2-(benzenesulfonyl)-1-(trifluoromethylsulfanyl)ethyl]-3-methoxybenzene?
The canonical SMILES for 1-[2-(benzenesulfonyl)-1-(trifluoromethylsulfanyl)ethyl]-3-methoxybenzene is COc1cccc(C(CS(=O)(=O)c2ccccc2)SC(F)(F)F)c1.
What is the InChIKey of 1-[2-(benzenesulfonyl)-1-(trifluoromethylsulfanyl)ethyl]-3-methoxybenzene?
The InChIKey is PYLANBBMWZEENR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3O3S2/c1-22-13-7-5-6-12(10-13)15(23-16(17,18)19)11-24(20,21)14-8-3-2-4-9-14/h2-10,15H,11H2,1H3.
What are the key properties of 1-[2-(benzenesulfonyl)-1-(trifluoromethylsulfanyl)ethyl]-3-methoxybenzene?
1-[2-(benzenesulfonyl)-1-(trifluoromethylsulfanyl)ethyl]-3-methoxybenzene has a molecular weight of 376.42 g/mol, XLogP of 4.46, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(benzenesulfonyl)-1-(trifluoromethylsulfanyl)ethyl]-3-methoxybenzene is sourced from PubChem (CID 138972398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).