[3-(benzenesulfonyl)-1,3-diphenylpropa-1,2-dienyl]benzene

C27H20O2S — CID 122210442

IUPAC[3-(benzenesulfonyl)-1,3-diphenylpropa-1,2-dienyl]benzene
SMILESO=S(=O)(C(=C=C(c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C27H20O2S/c28-30(29,25-19-11-4-12-20-25)27(24-17-9-3-10-18-24)21-26(22-13-5-1-6-14-22)23-15-7-2-8-16-23/h1-20H
InChIKeySQRUGZBMIVLZPC-UHFFFAOYSA-N
MW408.52 g/mol
LogP6.23
Rot. Bonds5

About [3-(benzenesulfonyl)-1,3-diphenylpropa-1,2-dienyl]benzene

[3-(benzenesulfonyl)-1,3-diphenylpropa-1,2-dienyl]benzene (PubChem CID 122210442) has the molecular formula C27H20O2S and a molecular weight of 408.52 g/mol. Its IUPAC name is [3-(benzenesulfonyl)-1,3-diphenylpropa-1,2-dienyl]benzene.

Molecular Properties

Compound Name[3-(benzenesulfonyl)-1,3-diphenylpropa-1,2-dienyl]benzene
PubChem CID122210442
Molecular FormulaC27H20O2S
Molecular Weight408.52 g/mol
Exact Mass408.12
IUPAC Name[3-(benzenesulfonyl)-1,3-diphenylpropa-1,2-dienyl]benzene
SMILESO=S(=O)(C(=C=C(c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C27H20O2S/c28-30(29,25-19-11-4-12-20-25)27(24-17-9-3-10-18-24)21-26(22-13-5-1-6-14-22)23-15-7-2-8-16-23/h1-20H
InChIKeySQRUGZBMIVLZPC-UHFFFAOYSA-N
XLogP6.23
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.52
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-fluoro-4-(1,3,3-triphenylpropa-1,2-dienylsulfonyl)benzene
CID 122210448
[1-(benzenesulfonyl)-1-phenylocta-1,2-dien-3-yl]benzene
CID 86049180
1,3,3-triphenyl(1,2,3-13C3)propa-1,2-dienylbenzene
CID 15621535
[benzenesulfonyl(diazo)methyl]benzene
CID 15258201
(Z)-2-(benzenesulfonyl)-1-phenylprop-1-en-1-olate
CID 134090409
2,4,4-triphenylbuta-2,3-dienal
CID 11982143
[4-(benzenesulfonyl)phenyl]-phenylmethanone
CID 1040286
buta-2,3-dien-2-ylsulfonylbenzene
CID 11830311
2,4,4-triphenylbuta-2,3-dienamide
CID 134922971
[(E)-1-(benzenesulfonyl)-3,3,3-trifluoro-1-phenylprop-1-en-2-yl]benzene
CID 11025526
[(E)-2-(benzenesulfonyl)-2-cyano-1-phenylethenyl]cyanamide
CID 134868377
benzenesulfonic acid
CID 87196622

Frequently Asked Questions

What is the IUPAC name of [3-(benzenesulfonyl)-1,3-diphenylpropa-1,2-dienyl]benzene?
The IUPAC name of [3-(benzenesulfonyl)-1,3-diphenylpropa-1,2-dienyl]benzene (CID 122210442) is [3-(benzenesulfonyl)-1,3-diphenylpropa-1,2-dienyl]benzene.
What is the SMILES notation for [3-(benzenesulfonyl)-1,3-diphenylpropa-1,2-dienyl]benzene?
The canonical SMILES for [3-(benzenesulfonyl)-1,3-diphenylpropa-1,2-dienyl]benzene is O=S(=O)(C(=C=C(c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1.
What is the InChIKey of [3-(benzenesulfonyl)-1,3-diphenylpropa-1,2-dienyl]benzene?
The InChIKey is SQRUGZBMIVLZPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20O2S/c28-30(29,25-19-11-4-12-20-25)27(24-17-9-3-10-18-24)21-26(22-13-5-1-6-14-22)23-15-7-2-8-16-23/h1-20H.
What are the key properties of [3-(benzenesulfonyl)-1,3-diphenylpropa-1,2-dienyl]benzene?
[3-(benzenesulfonyl)-1,3-diphenylpropa-1,2-dienyl]benzene has a molecular weight of 408.52 g/mol, XLogP of 6.23, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(benzenesulfonyl)-1,3-diphenylpropa-1,2-dienyl]benzene is sourced from PubChem (CID 122210442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).