[(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'}

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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).