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

C15H12BrF3O2S2 — CID 138972399

IUPAC1-[2-(benzenesulfonyl)-1-(trifluoromethylsulfanyl)ethyl]-3-bromobenzene
SMILESO=S(=O)(CC(SC(F)(F)F)c1cccc(Br)c1)c1ccccc1
InChIInChI=1S/C15H12BrF3O2S2/c16-12-6-4-5-11(9-12)14(22-15(17,18)19)10-23(20,21)13-7-2-1-3-8-13/h1-9,14H,10H2
InChIKeyFPDKLBIFNPFSTD-UHFFFAOYSA-N
MW425.29 g/mol
LogP5.22
Rot. Bonds5

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

1-[2-(benzenesulfonyl)-1-(trifluoromethylsulfanyl)ethyl]-3-bromobenzene (PubChem CID 138972399) has the molecular formula C15H12BrF3O2S2 and a molecular weight of 425.29 g/mol. Its IUPAC name is 1-[2-(benzenesulfonyl)-1-(trifluoromethylsulfanyl)ethyl]-3-bromobenzene.

Molecular Properties

Compound Name1-[2-(benzenesulfonyl)-1-(trifluoromethylsulfanyl)ethyl]-3-bromobenzene
PubChem CID138972399
Molecular FormulaC15H12BrF3O2S2
Molecular Weight425.29 g/mol
Exact Mass423.94
IUPAC Name1-[2-(benzenesulfonyl)-1-(trifluoromethylsulfanyl)ethyl]-3-bromobenzene
SMILESO=S(=O)(CC(SC(F)(F)F)c1cccc(Br)c1)c1ccccc1
InChIInChI=1S/C15H12BrF3O2S2/c16-12-6-4-5-11(9-12)14(22-15(17,18)19)10-23(20,21)13-7-2-1-3-8-13/h1-9,14H,10H2
InChIKeyFPDKLBIFNPFSTD-UHFFFAOYSA-N
XLogP5.22
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.29
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 303965
p-Bromophenyl styryl sulfone
CID 5369347
6-bromo-3,4-dihydro-2H-1lambda6-benzothiopyran-1,1-dione
CID 84083229
1-Bromo-3-fluoro-5-(3-methylsulfonylpropylsulfanylmethyl)benzene
CID 71863222
2-Bromobenzyl Phenyl Sulfone
CID 11335905
1-Bromo-3-(methylsulfonyl)-5-(trifluoromethyl)benzene
CID 53216986
[(E)-2-(benzenesulfonyl)-1-bromoethenyl]benzene
CID 12543475
[(Z)-2-(benzenesulfonyl)-1-bromoethenyl]benzene
CID 6110026
1-Bromo-4-{[(4-methylphenyl)sulfonyl]methyl}benzene
CID 2996005
2-(3-Bromophenyl)-1lambda6-thiolane-1,1-dione
CID 105519934
1-bromo-3-[(E)-4-bromo-1,1,1-trifluoro-3-phenylsulfanylbut-2-en-2-yl]benzene
CID 101381817

Frequently Asked Questions

What is the IUPAC name of 1-[2-(benzenesulfonyl)-1-(trifluoromethylsulfanyl)ethyl]-3-bromobenzene?
The IUPAC name of 1-[2-(benzenesulfonyl)-1-(trifluoromethylsulfanyl)ethyl]-3-bromobenzene (CID 138972399) is 1-[2-(benzenesulfonyl)-1-(trifluoromethylsulfanyl)ethyl]-3-bromobenzene.
What is the SMILES notation for 1-[2-(benzenesulfonyl)-1-(trifluoromethylsulfanyl)ethyl]-3-bromobenzene?
The canonical SMILES for 1-[2-(benzenesulfonyl)-1-(trifluoromethylsulfanyl)ethyl]-3-bromobenzene is O=S(=O)(CC(SC(F)(F)F)c1cccc(Br)c1)c1ccccc1.
What is the InChIKey of 1-[2-(benzenesulfonyl)-1-(trifluoromethylsulfanyl)ethyl]-3-bromobenzene?
The InChIKey is FPDKLBIFNPFSTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrF3O2S2/c16-12-6-4-5-11(9-12)14(22-15(17,18)19)10-23(20,21)13-7-2-1-3-8-13/h1-9,14H,10H2.
What are the key properties of 1-[2-(benzenesulfonyl)-1-(trifluoromethylsulfanyl)ethyl]-3-bromobenzene?
1-[2-(benzenesulfonyl)-1-(trifluoromethylsulfanyl)ethyl]-3-bromobenzene has a molecular weight of 425.29 g/mol, XLogP of 5.22, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(benzenesulfonyl)-1-(trifluoromethylsulfanyl)ethyl]-3-bromobenzene is sourced from PubChem (CID 138972399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).