1-[dibromo(fluoro)methyl]-4-(4-fluorophenyl)sulfonylbenzene

C13H8Br2F2O2S — CID 122366632

IUPAC1-[dibromo(fluoro)methyl]-4-(4-fluorophenyl)sulfonylbenzene
SMILESO=S(=O)(c1ccc(F)cc1)c1ccc(C(F)(Br)Br)cc1
InChIInChI=1S/C13H8Br2F2O2S/c14-13(15,17)9-1-5-11(6-2-9)20(18,19)12-7-3-10(16)4-8-12/h1-8H
InChIKeyLLCGWFDJOADZAA-UHFFFAOYSA-N
MW426.08 g/mol
LogP4.53
Rot. Bonds3

About 1-[dibromo(fluoro)methyl]-4-(4-fluorophenyl)sulfonylbenzene

1-[dibromo(fluoro)methyl]-4-(4-fluorophenyl)sulfonylbenzene (PubChem CID 122366632) has the molecular formula C13H8Br2F2O2S and a molecular weight of 426.08 g/mol. Its IUPAC name is 1-[dibromo(fluoro)methyl]-4-(4-fluorophenyl)sulfonylbenzene.

Molecular Properties

Compound Name1-[dibromo(fluoro)methyl]-4-(4-fluorophenyl)sulfonylbenzene
PubChem CID122366632
Molecular FormulaC13H8Br2F2O2S
Molecular Weight426.08 g/mol
Exact Mass423.86
IUPAC Name1-[dibromo(fluoro)methyl]-4-(4-fluorophenyl)sulfonylbenzene
SMILESO=S(=O)(c1ccc(F)cc1)c1ccc(C(F)(Br)Br)cc1
InChIInChI=1S/C13H8Br2F2O2S/c14-13(15,17)9-1-5-11(6-2-9)20(18,19)12-7-3-10(16)4-8-12/h1-8H
InChIKeyLLCGWFDJOADZAA-UHFFFAOYSA-N
XLogP4.53
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.08
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

Benzene, 1-methyl-4-(phenylsulfonyl)-
CID 69497
Benzene, 1,1'-sulfonylbis(4-methyl-
CID 69030
1-Fluoro-4-((4-methylphenyl)sulphonyl)benzene
CID 74237
(E)-2,4-difluoro-1-(4-(phenylsulfonyl)styryl)benzene
CID 16739334
2,4-Difluoro-1-(4-(phenylsulfonyl)phenethyl)benzene
CID 21099424
1-Methyl-4-[[4-(trifluoromethyl)phenyl]methylsulfonyl]benzene
CID 2743789
Sulfones
CID 12501714
4-(Methylsulfonyl)benzyl Bromide
CID 2733581
1-(Bromomethyl)-4-difluoromethanesulfonylbenzene
CID 16227062
2-(4-Fluorophenyl)sulfonyl-1,3,5-trimethylbenzene
CID 284323
1,2,3-Trifluoro-5-[2-(4-methanesulfonyl-phenyl)-cyclopent-1-enyl]-benzene
CID 10641720
Benzene, 1-fluoro-4-[2-(4-methylphenylthio)ethylsulfonyl]-
CID 591575

Frequently Asked Questions

What is the IUPAC name of 1-[dibromo(fluoro)methyl]-4-(4-fluorophenyl)sulfonylbenzene?
The IUPAC name of 1-[dibromo(fluoro)methyl]-4-(4-fluorophenyl)sulfonylbenzene (CID 122366632) is 1-[dibromo(fluoro)methyl]-4-(4-fluorophenyl)sulfonylbenzene.
What is the SMILES notation for 1-[dibromo(fluoro)methyl]-4-(4-fluorophenyl)sulfonylbenzene?
The canonical SMILES for 1-[dibromo(fluoro)methyl]-4-(4-fluorophenyl)sulfonylbenzene is O=S(=O)(c1ccc(F)cc1)c1ccc(C(F)(Br)Br)cc1.
What is the InChIKey of 1-[dibromo(fluoro)methyl]-4-(4-fluorophenyl)sulfonylbenzene?
The InChIKey is LLCGWFDJOADZAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Br2F2O2S/c14-13(15,17)9-1-5-11(6-2-9)20(18,19)12-7-3-10(16)4-8-12/h1-8H.
What are the key properties of 1-[dibromo(fluoro)methyl]-4-(4-fluorophenyl)sulfonylbenzene?
1-[dibromo(fluoro)methyl]-4-(4-fluorophenyl)sulfonylbenzene has a molecular weight of 426.08 g/mol, XLogP of 4.53, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[dibromo(fluoro)methyl]-4-(4-fluorophenyl)sulfonylbenzene is sourced from PubChem (CID 122366632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).