1-[4-(benzenesulfonyl)-4,4-difluorobut-1-en-2-yl]-3-bromobenzene

C16H13BrF2O2S — CID 135070680

IUPAC1-[4-(benzenesulfonyl)-4,4-difluorobut-1-en-2-yl]-3-bromobenzene
SMILESC=C(CC(F)(F)S(=O)(=O)c1ccccc1)c1cccc(Br)c1
InChIInChI=1S/C16H13BrF2O2S/c1-12(13-6-5-7-14(17)10-13)11-16(18,19)22(20,21)15-8-3-2-4-9-15/h2-10H,1,11H2
InChIKeyVQJMFGWLWMKJQU-UHFFFAOYSA-N
MW387.25 g/mol
LogP4.92
Rot. Bonds5

About 1-[4-(benzenesulfonyl)-4,4-difluorobut-1-en-2-yl]-3-bromobenzene

1-[4-(benzenesulfonyl)-4,4-difluorobut-1-en-2-yl]-3-bromobenzene (PubChem CID 135070680) has the molecular formula C16H13BrF2O2S and a molecular weight of 387.25 g/mol. Its IUPAC name is 1-[4-(benzenesulfonyl)-4,4-difluorobut-1-en-2-yl]-3-bromobenzene.

Molecular Properties

Compound Name1-[4-(benzenesulfonyl)-4,4-difluorobut-1-en-2-yl]-3-bromobenzene
PubChem CID135070680
Molecular FormulaC16H13BrF2O2S
Molecular Weight387.25 g/mol
Exact Mass385.98
IUPAC Name1-[4-(benzenesulfonyl)-4,4-difluorobut-1-en-2-yl]-3-bromobenzene
SMILESC=C(CC(F)(F)S(=O)(=O)c1ccccc1)c1cccc(Br)c1
InChIInChI=1S/C16H13BrF2O2S/c1-12(13-6-5-7-14(17)10-13)11-16(18,19)22(20,21)15-8-3-2-4-9-15/h2-10H,1,11H2
InChIKeyVQJMFGWLWMKJQU-UHFFFAOYSA-N
XLogP4.92
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.25
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

p-Bromophenyl styryl sulfone
CID 5369347
2-Bromobenzyl Phenyl Sulfone
CID 11335905
1,1-Difluoro-4-phenylbutyl Phenyl Sulfone
CID 11716550
1-Bromo-3-(methylsulfonyl)-5-(trifluoromethyl)benzene
CID 53216986
1-Bromo-4-tosylbenzene
CID 11426909
1-[2-(Benzenesulfonyl)ethynyl]-4-bromobenzene
CID 11484060
1,1-Difluoro-5-phenylpentyl Phenyl Sulfone
CID 11529906
[7-(Benzenesulfonyl)-7,7-difluoroheptyl]benzene
CID 12155712
[6-(Benzenesulfonyl)-6,6-difluorohexyl]benzene
CID 12158452
1-[Dibromo(fluoro)methyl]-4-(4-fluorophenyl)sulfonylbenzene
CID 122366632
1-[4-[Dibromo(fluoro)methyl]phenyl]sulfonyl-4-methylbenzene
CID 122366633
[1-(Benzenesulfonyl)-2,2-difluoroethenyl]benzene
CID 10755183

Frequently Asked Questions

What is the IUPAC name of 1-[4-(benzenesulfonyl)-4,4-difluorobut-1-en-2-yl]-3-bromobenzene?
The IUPAC name of 1-[4-(benzenesulfonyl)-4,4-difluorobut-1-en-2-yl]-3-bromobenzene (CID 135070680) is 1-[4-(benzenesulfonyl)-4,4-difluorobut-1-en-2-yl]-3-bromobenzene.
What is the SMILES notation for 1-[4-(benzenesulfonyl)-4,4-difluorobut-1-en-2-yl]-3-bromobenzene?
The canonical SMILES for 1-[4-(benzenesulfonyl)-4,4-difluorobut-1-en-2-yl]-3-bromobenzene is C=C(CC(F)(F)S(=O)(=O)c1ccccc1)c1cccc(Br)c1.
What is the InChIKey of 1-[4-(benzenesulfonyl)-4,4-difluorobut-1-en-2-yl]-3-bromobenzene?
The InChIKey is VQJMFGWLWMKJQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrF2O2S/c1-12(13-6-5-7-14(17)10-13)11-16(18,19)22(20,21)15-8-3-2-4-9-15/h2-10H,1,11H2.
What are the key properties of 1-[4-(benzenesulfonyl)-4,4-difluorobut-1-en-2-yl]-3-bromobenzene?
1-[4-(benzenesulfonyl)-4,4-difluorobut-1-en-2-yl]-3-bromobenzene has a molecular weight of 387.25 g/mol, XLogP of 4.92, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(benzenesulfonyl)-4,4-difluorobut-1-en-2-yl]-3-bromobenzene is sourced from PubChem (CID 135070680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).