[(6E)-4-(benzenesulfonyl)nona-6,8-dien-1-yn-4-yl]sulfonylbenzene

C21H20O4S2 — CID 101452070

IUPAC[(6E)-4-(benzenesulfonyl)nona-6,8-dien-1-yn-4-yl]sulfonylbenzene
SMILESC#CCC(C/C=C/C=C)(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H20O4S2/c1-3-5-12-18-21(17-4-2,26(22,23)19-13-8-6-9-14-19)27(24,25)20-15-10-7-11-16-20/h2-3,5-16H,1,17-18H2/b12-5+
InChIKeyQBQMSYQSXLSLSN-LFYBBSHMSA-N
MW400.52 g/mol
LogP3.79
Rot. Bonds8

About [(6E)-4-(benzenesulfonyl)nona-6,8-dien-1-yn-4-yl]sulfonylbenzene

[(6E)-4-(benzenesulfonyl)nona-6,8-dien-1-yn-4-yl]sulfonylbenzene (PubChem CID 101452070) has the molecular formula C21H20O4S2 and a molecular weight of 400.52 g/mol. Its IUPAC name is [(6E)-4-(benzenesulfonyl)nona-6,8-dien-1-yn-4-yl]sulfonylbenzene.

Molecular Properties

Compound Name[(6E)-4-(benzenesulfonyl)nona-6,8-dien-1-yn-4-yl]sulfonylbenzene
PubChem CID101452070
Molecular FormulaC21H20O4S2
Molecular Weight400.52 g/mol
Exact Mass400.08
IUPAC Name[(6E)-4-(benzenesulfonyl)nona-6,8-dien-1-yn-4-yl]sulfonylbenzene
SMILESC#CCC(C/C=C/C=C)(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H20O4S2/c1-3-5-12-18-21(17-4-2,26(22,23)19-13-8-6-9-14-19)27(24,25)20-15-10-7-11-16-20/h2-3,5-16H,1,17-18H2/b12-5+
InChIKeyQBQMSYQSXLSLSN-LFYBBSHMSA-N
XLogP3.79
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(6E)-4-(benzenesulfonyl)nona-6,8-dien-1-yn-4-yl]sulfonylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-(benzenesulfonyl)-1-fluorobut-3-enyl]sulfonylbenzene
CID 141207433
[(8E)-undeca-1,2,8,10-tetraenyl]sulfonylbenzene
CID 15469640
imino-[(1E,6E)-nona-1,6,8-trienyl]-oxo-phenyl-lambda6-sulfane
CID 10879874
2-(benzenesulfonyl)pent-4-en-2-ylbenzene
CID 25111406
[2-(benzenesulfonyl)-2-benzylpent-4-enyl]benzene
CID 102026449
[(E)-5,5-bis(benzenesulfonyl)-2-methyl-8-phenyloct-2-en-7-ynyl]-trimethylsilane
CID 10929691
(E)-1-(benzenesulfonyl)-4,4-dimethylhept-1-en-6-yn-3-ol
CID 101073794
4-[(E)-8,8-bis(benzenesulfonyl)-4-methylundec-4-en-10-ynoxy]-4-oxobutanoic acid
CID 14976890
[2-(benzenesulfonyl)-2-benzylbut-3-enyl]benzene
CID 71382071
N-[(4E)-2,2-diphenylhepta-4,6-dienyl]-4-methylbenzenesulfonamide
CID 135016507
tert-butyl (4E)-2-cyano-2-phenylhepta-4,6-dienoate
CID 102451170
triiodomethylsulfonylbenzene
CID 22887646

Frequently Asked Questions

What is the IUPAC name of [(6E)-4-(benzenesulfonyl)nona-6,8-dien-1-yn-4-yl]sulfonylbenzene?
The IUPAC name of [(6E)-4-(benzenesulfonyl)nona-6,8-dien-1-yn-4-yl]sulfonylbenzene (CID 101452070) is [(6E)-4-(benzenesulfonyl)nona-6,8-dien-1-yn-4-yl]sulfonylbenzene.
What is the SMILES notation for [(6E)-4-(benzenesulfonyl)nona-6,8-dien-1-yn-4-yl]sulfonylbenzene?
The canonical SMILES for [(6E)-4-(benzenesulfonyl)nona-6,8-dien-1-yn-4-yl]sulfonylbenzene is C#CCC(C/C=C/C=C)(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of [(6E)-4-(benzenesulfonyl)nona-6,8-dien-1-yn-4-yl]sulfonylbenzene?
The InChIKey is QBQMSYQSXLSLSN-LFYBBSHMSA-N. The full InChI is InChI=1S/C21H20O4S2/c1-3-5-12-18-21(17-4-2,26(22,23)19-13-8-6-9-14-19)27(24,25)20-15-10-7-11-16-20/h2-3,5-16H,1,17-18H2/b12-5+.
What are the key properties of [(6E)-4-(benzenesulfonyl)nona-6,8-dien-1-yn-4-yl]sulfonylbenzene?
[(6E)-4-(benzenesulfonyl)nona-6,8-dien-1-yn-4-yl]sulfonylbenzene has a molecular weight of 400.52 g/mol, XLogP of 3.79, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(6E)-4-(benzenesulfonyl)nona-6,8-dien-1-yn-4-yl]sulfonylbenzene is sourced from PubChem (CID 101452070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).