[1-(benzenesulfonyl)-1-phenylocta-1,2-dien-3-yl]benzene

C26H26O2S — CID 86049180

IUPAC[1-(benzenesulfonyl)-1-phenylocta-1,2-dien-3-yl]benzene
SMILESCCCCCC(=C=C(c1ccccc1)S(=O)(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C26H26O2S/c1-2-3-7-18-24(22-14-8-4-9-15-22)21-26(23-16-10-5-11-17-23)29(27,28)25-19-12-6-13-20-25/h4-6,8-17,19-20H,2-3,7,18H2,1H3
InChIKeyAHYPUHADFDOXOT-UHFFFAOYSA-N
MW402.56 g/mol
LogP6.76
Rot. Bonds8

About [1-(benzenesulfonyl)-1-phenylocta-1,2-dien-3-yl]benzene

[1-(benzenesulfonyl)-1-phenylocta-1,2-dien-3-yl]benzene (PubChem CID 86049180) has the molecular formula C26H26O2S and a molecular weight of 402.56 g/mol. Its IUPAC name is [1-(benzenesulfonyl)-1-phenylocta-1,2-dien-3-yl]benzene.

Molecular Properties

Compound Name[1-(benzenesulfonyl)-1-phenylocta-1,2-dien-3-yl]benzene
PubChem CID86049180
Molecular FormulaC26H26O2S
Molecular Weight402.56 g/mol
Exact Mass402.17
IUPAC Name[1-(benzenesulfonyl)-1-phenylocta-1,2-dien-3-yl]benzene
SMILESCCCCCC(=C=C(c1ccccc1)S(=O)(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C26H26O2S/c1-2-3-7-18-24(22-14-8-4-9-15-22)21-26(23-16-10-5-11-17-23)29(27,28)25-19-12-6-13-20-25/h4-6,8-17,19-20H,2-3,7,18H2,1H3
InChIKeyAHYPUHADFDOXOT-UHFFFAOYSA-N
XLogP6.76
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.56
LogP ≤ 56.76
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

[3-(benzenesulfonyl)-1,3-diphenylpropa-1,2-dienyl]benzene
CID 122210442
nona-1,2-dien-3-ylbenzene
CID 11310172
(2S)-3-methyl-5-phenyldeca-3,4-dien-2-ol
CID 101438010
1-fluoro-4-(1,3,3-triphenylpropa-1,2-dienylsulfonyl)benzene
CID 122210448
1-cyclopentylidenehexylsulfonylbenzene
CID 12022057
benzenesulfonyl docosanoate
CID 140514307
benzenesulfonic acid;nonane
CID 158294552
1-phenylheptadecan-1-one
CID 577626
benzenesulfonic acid;sulfo hexanoate
CID 88733757
CID 172802375
CID 172802375
1-(benzenesulfonyl)pentadecan-2-one
CID 10915541
1-(1-ethoxy-3-phenylocta-1,2-dienyl)-1,2,4-triazole
CID 10685430

Frequently Asked Questions

What is the IUPAC name of [1-(benzenesulfonyl)-1-phenylocta-1,2-dien-3-yl]benzene?
The IUPAC name of [1-(benzenesulfonyl)-1-phenylocta-1,2-dien-3-yl]benzene (CID 86049180) is [1-(benzenesulfonyl)-1-phenylocta-1,2-dien-3-yl]benzene.
What is the SMILES notation for [1-(benzenesulfonyl)-1-phenylocta-1,2-dien-3-yl]benzene?
The canonical SMILES for [1-(benzenesulfonyl)-1-phenylocta-1,2-dien-3-yl]benzene is CCCCCC(=C=C(c1ccccc1)S(=O)(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of [1-(benzenesulfonyl)-1-phenylocta-1,2-dien-3-yl]benzene?
The InChIKey is AHYPUHADFDOXOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26O2S/c1-2-3-7-18-24(22-14-8-4-9-15-22)21-26(23-16-10-5-11-17-23)29(27,28)25-19-12-6-13-20-25/h4-6,8-17,19-20H,2-3,7,18H2,1H3.
What are the key properties of [1-(benzenesulfonyl)-1-phenylocta-1,2-dien-3-yl]benzene?
[1-(benzenesulfonyl)-1-phenylocta-1,2-dien-3-yl]benzene has a molecular weight of 402.56 g/mol, XLogP of 6.76, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(benzenesulfonyl)-1-phenylocta-1,2-dien-3-yl]benzene is sourced from PubChem (CID 86049180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).