[3-(benzenesulfonyl)-3,3-difluoro-1-phenylprop-1-enyl]benzene

C21H16F2O2S — CID 102348345

IUPAC[3-(benzenesulfonyl)-3,3-difluoro-1-phenylprop-1-enyl]benzene
SMILESO=S(=O)(c1ccccc1)C(F)(F)C=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H16F2O2S/c22-21(23,26(24,25)19-14-8-3-9-15-19)16-20(17-10-4-1-5-11-17)18-12-6-2-7-13-18/h1-16H
InChIKeyRTBBZVSUGMNVNP-UHFFFAOYSA-N
MW370.42 g/mol
LogP5.18
Rot. Bonds5

About [3-(benzenesulfonyl)-3,3-difluoro-1-phenylprop-1-enyl]benzene

[3-(benzenesulfonyl)-3,3-difluoro-1-phenylprop-1-enyl]benzene (PubChem CID 102348345) has the molecular formula C21H16F2O2S and a molecular weight of 370.42 g/mol. Its IUPAC name is [3-(benzenesulfonyl)-3,3-difluoro-1-phenylprop-1-enyl]benzene.

Molecular Properties

Compound Name[3-(benzenesulfonyl)-3,3-difluoro-1-phenylprop-1-enyl]benzene
PubChem CID102348345
Molecular FormulaC21H16F2O2S
Molecular Weight370.42 g/mol
Exact Mass370.08
IUPAC Name[3-(benzenesulfonyl)-3,3-difluoro-1-phenylprop-1-enyl]benzene
SMILESO=S(=O)(c1ccccc1)C(F)(F)C=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H16F2O2S/c22-21(23,26(24,25)19-14-8-3-9-15-19)16-20(17-10-4-1-5-11-17)18-12-6-2-7-13-18/h1-16H
InChIKeyRTBBZVSUGMNVNP-UHFFFAOYSA-N
XLogP5.18
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.42
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

SC-57666
CID 443373
((3-Phenylpropyl)sulfonyl)benzene
CID 97180
1-Fluoro-4-((4-methylphenyl)sulphonyl)benzene
CID 74237
Sulfonium, triphenyl-, 1,1,1-trifluoromethanesulfonate (1:1)
CID 11729320
1-(4-Fluorophenyl)-2-[4-(methylsulfonyl)phenyl]benzene
CID 9905412
1-[2-(4-Methylsulfonylphenyl)-1-cyclopentenyl]-4-trifluoromethylbenzene
CID 9947309
1-[4,4-Di(fluoromethyl)-2-(4-methylsulfonylphenyl)-1-cyclopentenyl]-4-fluorobenzene
CID 10339727
1,2-Difluoro-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)benzene
CID 10546567
1,2-Difluoro-4-(3,4-dimethylphenyl)-5-[4-(methylsulfonyl)phenyl]benzene
CID 10595453
1,2-Difluoro-4-[2-(4-methanesulfonyl-phenyl)-cyclopent-1-enyl]-benzene
CID 10664448
4-[2-(3-Fluoro-4-(trifluoromethyl)phenyl)-1-cyclopentenyl]-1-(methylsulfonyl)benzene
CID 10738786
1,2-Difluoro-4-(4-fluoro-3-methylphenyl)-5-[4-(methylsulfonyl)phenyl]benzene
CID 10809519

Frequently Asked Questions

What is the IUPAC name of [3-(benzenesulfonyl)-3,3-difluoro-1-phenylprop-1-enyl]benzene?
The IUPAC name of [3-(benzenesulfonyl)-3,3-difluoro-1-phenylprop-1-enyl]benzene (CID 102348345) is [3-(benzenesulfonyl)-3,3-difluoro-1-phenylprop-1-enyl]benzene.
What is the SMILES notation for [3-(benzenesulfonyl)-3,3-difluoro-1-phenylprop-1-enyl]benzene?
The canonical SMILES for [3-(benzenesulfonyl)-3,3-difluoro-1-phenylprop-1-enyl]benzene is O=S(=O)(c1ccccc1)C(F)(F)C=C(c1ccccc1)c1ccccc1.
What is the InChIKey of [3-(benzenesulfonyl)-3,3-difluoro-1-phenylprop-1-enyl]benzene?
The InChIKey is RTBBZVSUGMNVNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F2O2S/c22-21(23,26(24,25)19-14-8-3-9-15-19)16-20(17-10-4-1-5-11-17)18-12-6-2-7-13-18/h1-16H.
What are the key properties of [3-(benzenesulfonyl)-3,3-difluoro-1-phenylprop-1-enyl]benzene?
[3-(benzenesulfonyl)-3,3-difluoro-1-phenylprop-1-enyl]benzene has a molecular weight of 370.42 g/mol, XLogP of 5.18, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(benzenesulfonyl)-3,3-difluoro-1-phenylprop-1-enyl]benzene is sourced from PubChem (CID 102348345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).