4-bromo-2-fluoro-1-(4-hexylsulfonylphenyl)benzene

C18H20BrFO2S — CID 123953238

IUPAC4-bromo-2-fluoro-1-(4-hexylsulfonylphenyl)benzene
SMILESCCCCCCS(=O)(=O)c1ccc(-c2ccc(Br)cc2F)cc1
InChIInChI=1S/C18H20BrFO2S/c1-2-3-4-5-12-23(21,22)16-9-6-14(7-10-16)17-11-8-15(19)13-18(17)20/h6-11,13H,2-5,12H2,1H3
InChIKeyVVDOLSGCMXVQTB-UHFFFAOYSA-N
MW399.33 g/mol
LogP5.61
Rot. Bonds7

About 4-bromo-2-fluoro-1-(4-hexylsulfonylphenyl)benzene

4-bromo-2-fluoro-1-(4-hexylsulfonylphenyl)benzene (PubChem CID 123953238) has the molecular formula C18H20BrFO2S and a molecular weight of 399.33 g/mol. Its IUPAC name is 4-bromo-2-fluoro-1-(4-hexylsulfonylphenyl)benzene.

Molecular Properties

Compound Name4-bromo-2-fluoro-1-(4-hexylsulfonylphenyl)benzene
PubChem CID123953238
Molecular FormulaC18H20BrFO2S
Molecular Weight399.33 g/mol
Exact Mass398.04
IUPAC Name4-bromo-2-fluoro-1-(4-hexylsulfonylphenyl)benzene
SMILESCCCCCCS(=O)(=O)c1ccc(-c2ccc(Br)cc2F)cc1
InChIInChI=1S/C18H20BrFO2S/c1-2-3-4-5-12-23(21,22)16-9-6-14(7-10-16)17-11-8-15(19)13-18(17)20/h6-11,13H,2-5,12H2,1H3
InChIKeyVVDOLSGCMXVQTB-UHFFFAOYSA-N
XLogP5.61
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.33
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-Bromo-2-(4-fluorophenyl)-3-(4-(methylsulfonyl)phenyl)thiophene
CID 3177
2-Bromo-3-(4-fluoro-phenyl)-4-(4-methanesulfonyl-phenyl)-thiophene
CID 9822874
2-Bromo-6-((2-fluorobenzyl)sulfonyl)naphthalene
CID 141537155
2,5-Dibromo-3-(4-fluoro-phenyl)-4-(4-methanesulfonyl-phenyl)-thiophene
CID 15551252
5-Bromo-3-(4-fluorophenyl)-2-[4-(methanesulfonyl)phenyl]thiophene
CID 15617384
4'-Bromobiphenyl-4-sulfonyl chloride
CID 2756845
1-Bromo-4-tosylbenzene
CID 11426909
1-Bromo-4-{[(4-methylphenyl)sulfonyl]methyl}benzene
CID 2996005
1-[(2S)-1,1-bis(benzenesulfonyl)-1-fluorobut-3-en-2-yl]-4-bromobenzene
CID 44519486
1-[(4-Fluorophenyl)-phenylmethyl]sulfonyl-4-methylbenzene
CID 101487520
1-[(E)-4,4-bis(benzenesulfonyl)-4-fluorobut-1-enyl]-4-bromobenzene
CID 101784109
1-tert-butyl-4-[(1S,2R)-1-fluoro-1-phenylpropan-2-yl]sulfonylbenzene
CID 102600138

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-fluoro-1-(4-hexylsulfonylphenyl)benzene?
The IUPAC name of 4-bromo-2-fluoro-1-(4-hexylsulfonylphenyl)benzene (CID 123953238) is 4-bromo-2-fluoro-1-(4-hexylsulfonylphenyl)benzene.
What is the SMILES notation for 4-bromo-2-fluoro-1-(4-hexylsulfonylphenyl)benzene?
The canonical SMILES for 4-bromo-2-fluoro-1-(4-hexylsulfonylphenyl)benzene is CCCCCCS(=O)(=O)c1ccc(-c2ccc(Br)cc2F)cc1.
What is the InChIKey of 4-bromo-2-fluoro-1-(4-hexylsulfonylphenyl)benzene?
The InChIKey is VVDOLSGCMXVQTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrFO2S/c1-2-3-4-5-12-23(21,22)16-9-6-14(7-10-16)17-11-8-15(19)13-18(17)20/h6-11,13H,2-5,12H2,1H3.
What are the key properties of 4-bromo-2-fluoro-1-(4-hexylsulfonylphenyl)benzene?
4-bromo-2-fluoro-1-(4-hexylsulfonylphenyl)benzene has a molecular weight of 399.33 g/mol, XLogP of 5.61, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-fluoro-1-(4-hexylsulfonylphenyl)benzene is sourced from PubChem (CID 123953238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).