1-[2-[4-(benzenesulfonyl)phenyl]propan-2-yl]-4-fluorobenzene

C21H19FO2S — CID 54306016

IUPAC1-[2-[4-(benzenesulfonyl)phenyl]propan-2-yl]-4-fluorobenzene
SMILESCC(C)(c1ccc(F)cc1)c1ccc(S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C21H19FO2S/c1-21(2,16-8-12-18(22)13-9-16)17-10-14-20(15-11-17)25(23,24)19-6-4-3-5-7-19/h3-15H,1-2H3
InChIKeySHNYLVJIFOVFNR-UHFFFAOYSA-N
MW354.45 g/mol
LogP4.98
Rot. Bonds4

About 1-[2-[4-(benzenesulfonyl)phenyl]propan-2-yl]-4-fluorobenzene

1-[2-[4-(benzenesulfonyl)phenyl]propan-2-yl]-4-fluorobenzene (PubChem CID 54306016) has the molecular formula C21H19FO2S and a molecular weight of 354.45 g/mol. Its IUPAC name is 1-[2-[4-(benzenesulfonyl)phenyl]propan-2-yl]-4-fluorobenzene.

Molecular Properties

Compound Name1-[2-[4-(benzenesulfonyl)phenyl]propan-2-yl]-4-fluorobenzene
PubChem CID54306016
Molecular FormulaC21H19FO2S
Molecular Weight354.45 g/mol
Exact Mass354.11
IUPAC Name1-[2-[4-(benzenesulfonyl)phenyl]propan-2-yl]-4-fluorobenzene
SMILESCC(C)(c1ccc(F)cc1)c1ccc(S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C21H19FO2S/c1-21(2,16-8-12-18(22)13-9-16)17-10-14-20(15-11-17)25(23,24)19-6-4-3-5-7-19/h3-15H,1-2H3
InChIKeySHNYLVJIFOVFNR-UHFFFAOYSA-N
XLogP4.98
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(benzenesulfonyl)-4-(2-methylsulfanylpropan-2-yl)benzene
CID 5086418
1-fluoro-4-[2-(4-fluorophenyl)propan-2-yl]benzene
CID 22572271
1-fluoro-4-[1-(4-fluorophenyl)-1-phenylethyl]benzene
CID 58537150
1-(4-fluorophenyl)sulfonyl-4-phenoxybenzene
CID 853558
1-(2-phenylpropan-2-yl)-4-[4-(4-propan-2-yloxyphenyl)sulfonylphenoxy]benzene
CID 155694440
ethane;1-(4-fluorophenyl)sulfonyl-4-phenylbenzene;4-[4-(4-fluorophenyl)sulfonylphenyl]benzenesulfonyl chloride
CID 143079369
1-(benzenesulfonyl)-4-methylsulfonylbenzene
CID 13498252
[2-[4-(benzenesulfonyl)phenoxy]-5-(2-phenylpropan-2-yl)phenyl]sulfonyl-difluoromethanesulfonic acid
CID 58825171
tris(4-fluorophenyl)-phenyl-λ4-sulfane
CID 118643814
(4-fluorophenyl)-triphenyl-λ4-sulfane
CID 121305957
benzenesulfonylbenzene;ethane;methanol
CID 123145310
1-methyl-4-[(4-methylphenyl)methyl]benzene;1-methyl-4-[2-(4-methylphenyl)propan-2-yl]benzene;1-methyl-4-(4-methylphenyl)sulfonylbenzene
CID 158838214

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(benzenesulfonyl)phenyl]propan-2-yl]-4-fluorobenzene?
The IUPAC name of 1-[2-[4-(benzenesulfonyl)phenyl]propan-2-yl]-4-fluorobenzene (CID 54306016) is 1-[2-[4-(benzenesulfonyl)phenyl]propan-2-yl]-4-fluorobenzene.
What is the SMILES notation for 1-[2-[4-(benzenesulfonyl)phenyl]propan-2-yl]-4-fluorobenzene?
The canonical SMILES for 1-[2-[4-(benzenesulfonyl)phenyl]propan-2-yl]-4-fluorobenzene is CC(C)(c1ccc(F)cc1)c1ccc(S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of 1-[2-[4-(benzenesulfonyl)phenyl]propan-2-yl]-4-fluorobenzene?
The InChIKey is SHNYLVJIFOVFNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FO2S/c1-21(2,16-8-12-18(22)13-9-16)17-10-14-20(15-11-17)25(23,24)19-6-4-3-5-7-19/h3-15H,1-2H3.
What are the key properties of 1-[2-[4-(benzenesulfonyl)phenyl]propan-2-yl]-4-fluorobenzene?
1-[2-[4-(benzenesulfonyl)phenyl]propan-2-yl]-4-fluorobenzene has a molecular weight of 354.45 g/mol, XLogP of 4.98, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(benzenesulfonyl)phenyl]propan-2-yl]-4-fluorobenzene is sourced from PubChem (CID 54306016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).