[4-(benzenesulfonyl)-3-(difluoromethylsulfanyl)butyl]benzene

C17H18F2O2S2 — CID 132572185

IUPAC[4-(benzenesulfonyl)-3-(difluoromethylsulfanyl)butyl]benzene
SMILESO=S(=O)(CC(CCc1ccccc1)SC(F)F)c1ccccc1
InChIInChI=1S/C17H18F2O2S2/c18-17(19)22-15(12-11-14-7-3-1-4-8-14)13-23(20,21)16-9-5-2-6-10-16/h1-10,15,17H,11-13H2
InChIKeyWJGMGXIDJOCKSG-UHFFFAOYSA-N
MW356.46 g/mol
LogP4.42
Rot. Bonds8

About [4-(benzenesulfonyl)-3-(difluoromethylsulfanyl)butyl]benzene

[4-(benzenesulfonyl)-3-(difluoromethylsulfanyl)butyl]benzene (PubChem CID 132572185) has the molecular formula C17H18F2O2S2 and a molecular weight of 356.46 g/mol. Its IUPAC name is [4-(benzenesulfonyl)-3-(difluoromethylsulfanyl)butyl]benzene.

Molecular Properties

Compound Name[4-(benzenesulfonyl)-3-(difluoromethylsulfanyl)butyl]benzene
PubChem CID132572185
Molecular FormulaC17H18F2O2S2
Molecular Weight356.46 g/mol
Exact Mass356.07
IUPAC Name[4-(benzenesulfonyl)-3-(difluoromethylsulfanyl)butyl]benzene
SMILESO=S(=O)(CC(CCc1ccccc1)SC(F)F)c1ccccc1
InChIInChI=1S/C17H18F2O2S2/c18-17(19)22-15(12-11-14-7-3-1-4-8-14)13-23(20,21)16-9-5-2-6-10-16/h1-10,15,17H,11-13H2
InChIKeyWJGMGXIDJOCKSG-UHFFFAOYSA-N
XLogP4.42
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.46
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

SC-57666
CID 443373
Benzene, ((phenylmethyl)sulfonyl)-,
CID 76561
Dibenzyl sulfone
CID 69282
Phenyl trans-Styryl Sulfone
CID 736143
Benzyl phenyl sulfoxide
CID 239581
4-Benzylsulfanyl-2,3,5,6-tetrafluorobenzenesulfonamide
CID 71584328
2,3,5,6-Tetrafluoro-4-[(2-phenylethyl)thio]benzenesulfonamide
CID 71584331
2,3,5,6-Tetrafluoro-4-[(2-phenylethyl)sulfonyl]benzenesulfonamide
CID 71584332
1-[2-(4-Methylsulfonylphenyl)-1-cyclopentenyl]-4-trifluoromethylbenzene
CID 9947309
((3-Phenylpropyl)sulfonyl)benzene
CID 97180
1-Fluoro-4-((4-methylphenyl)sulphonyl)benzene
CID 74237
Ditosylmethane
CID 275690

Frequently Asked Questions

What is the IUPAC name of [4-(benzenesulfonyl)-3-(difluoromethylsulfanyl)butyl]benzene?
The IUPAC name of [4-(benzenesulfonyl)-3-(difluoromethylsulfanyl)butyl]benzene (CID 132572185) is [4-(benzenesulfonyl)-3-(difluoromethylsulfanyl)butyl]benzene.
What is the SMILES notation for [4-(benzenesulfonyl)-3-(difluoromethylsulfanyl)butyl]benzene?
The canonical SMILES for [4-(benzenesulfonyl)-3-(difluoromethylsulfanyl)butyl]benzene is O=S(=O)(CC(CCc1ccccc1)SC(F)F)c1ccccc1.
What is the InChIKey of [4-(benzenesulfonyl)-3-(difluoromethylsulfanyl)butyl]benzene?
The InChIKey is WJGMGXIDJOCKSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F2O2S2/c18-17(19)22-15(12-11-14-7-3-1-4-8-14)13-23(20,21)16-9-5-2-6-10-16/h1-10,15,17H,11-13H2.
What are the key properties of [4-(benzenesulfonyl)-3-(difluoromethylsulfanyl)butyl]benzene?
[4-(benzenesulfonyl)-3-(difluoromethylsulfanyl)butyl]benzene has a molecular weight of 356.46 g/mol, XLogP of 4.42, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(benzenesulfonyl)-3-(difluoromethylsulfanyl)butyl]benzene is sourced from PubChem (CID 132572185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).