1-[(1S)-2-(benzenesulfonyl)-1-(trifluoromethylsulfanyl)ethyl]-4-bromobenzene

C15H12BrF3O2S2 — CID 138974044

IUPAC1-[(1S)-2-(benzenesulfonyl)-1-(trifluoromethylsulfanyl)ethyl]-4-bromobenzene
SMILESO=S(=O)(C[C@@H](SC(F)(F)F)c1ccc(Br)cc1)c1ccccc1
InChIInChI=1S/C15H12BrF3O2S2/c16-12-8-6-11(7-9-12)14(22-15(17,18)19)10-23(20,21)13-4-2-1-3-5-13/h1-9,14H,10H2/t14-/m1/s1
InChIKeySPOSTJYUDILMRO-CQSZACIVSA-N
MW425.29 g/mol
LogP5.22
Rot. Bonds5

About 1-[(1S)-2-(benzenesulfonyl)-1-(trifluoromethylsulfanyl)ethyl]-4-bromobenzene

1-[(1S)-2-(benzenesulfonyl)-1-(trifluoromethylsulfanyl)ethyl]-4-bromobenzene (PubChem CID 138974044) has the molecular formula C15H12BrF3O2S2 and a molecular weight of 425.29 g/mol. Its IUPAC name is 1-[(1S)-2-(benzenesulfonyl)-1-(trifluoromethylsulfanyl)ethyl]-4-bromobenzene.

Molecular Properties

Compound Name1-[(1S)-2-(benzenesulfonyl)-1-(trifluoromethylsulfanyl)ethyl]-4-bromobenzene
PubChem CID138974044
Molecular FormulaC15H12BrF3O2S2
Molecular Weight425.29 g/mol
Exact Mass423.94
IUPAC Name1-[(1S)-2-(benzenesulfonyl)-1-(trifluoromethylsulfanyl)ethyl]-4-bromobenzene
SMILESO=S(=O)(C[C@@H](SC(F)(F)F)c1ccc(Br)cc1)c1ccccc1
InChIInChI=1S/C15H12BrF3O2S2/c16-12-8-6-11(7-9-12)14(22-15(17,18)19)10-23(20,21)13-4-2-1-3-5-13/h1-9,14H,10H2/t14-/m1/s1
InChIKeySPOSTJYUDILMRO-CQSZACIVSA-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

2-(4-bromophenyl)-6,7-dihydro-5H-1,4-dithiepine 1,1,4,4-tetraoxide
CID 9884806
(Bromo(phenylsulfonyl)methyl)benzene
CID 303965
p-Bromophenyl styryl sulfone
CID 5369347
5-(4-Bromophenyl)-2,3-dihydro-1,4-dithiine 1,1,4,4-tetraoxide
CID 12043584
7-bromo-3,4-dihydro-2H-1lambda6-benzothiopyran-1,1-dione
CID 69444225
2-[(4-Bromo-2-fluorophenyl)methylsulfonyl]thiophene
CID 2821747
1-Bromo-2-fluoro-4-(3-methylsulfonylpropylsulfanylmethyl)benzene
CID 71863221
1-Bromo-2-fluoro-4-(2-methylsulfonylethylsulfanylmethyl)benzene
CID 71979142
2-Bromobenzyl Phenyl Sulfone
CID 11335905
[(E)-2-(benzenesulfonyl)-1-bromoethenyl]benzene
CID 12543475
1,1'-(Sulfonylbis(methylene))bis(4-bromobenzene)
CID 267419
[(Z)-2-(benzenesulfonyl)-1-bromoethenyl]benzene
CID 6110026

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-2-(benzenesulfonyl)-1-(trifluoromethylsulfanyl)ethyl]-4-bromobenzene?
The IUPAC name of 1-[(1S)-2-(benzenesulfonyl)-1-(trifluoromethylsulfanyl)ethyl]-4-bromobenzene (CID 138974044) is 1-[(1S)-2-(benzenesulfonyl)-1-(trifluoromethylsulfanyl)ethyl]-4-bromobenzene.
What is the SMILES notation for 1-[(1S)-2-(benzenesulfonyl)-1-(trifluoromethylsulfanyl)ethyl]-4-bromobenzene?
The canonical SMILES for 1-[(1S)-2-(benzenesulfonyl)-1-(trifluoromethylsulfanyl)ethyl]-4-bromobenzene is O=S(=O)(C[C@@H](SC(F)(F)F)c1ccc(Br)cc1)c1ccccc1.
What is the InChIKey of 1-[(1S)-2-(benzenesulfonyl)-1-(trifluoromethylsulfanyl)ethyl]-4-bromobenzene?
The InChIKey is SPOSTJYUDILMRO-CQSZACIVSA-N. The full InChI is InChI=1S/C15H12BrF3O2S2/c16-12-8-6-11(7-9-12)14(22-15(17,18)19)10-23(20,21)13-4-2-1-3-5-13/h1-9,14H,10H2/t14-/m1/s1.
What are the key properties of 1-[(1S)-2-(benzenesulfonyl)-1-(trifluoromethylsulfanyl)ethyl]-4-bromobenzene?
1-[(1S)-2-(benzenesulfonyl)-1-(trifluoromethylsulfanyl)ethyl]-4-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-[(1S)-2-(benzenesulfonyl)-1-(trifluoromethylsulfanyl)ethyl]-4-bromobenzene is sourced from PubChem (CID 138974044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).