1-[(3Z,5E)-6-(benzenesulfonyl)-2-methoxyhexa-3,5-dien-3-yl]sulfonyl-4-methylbenzene

C20H22O5S2 — CID 15092082

IUPAC1-[(3Z,5E)-6-(benzenesulfonyl)-2-methoxyhexa-3,5-dien-3-yl]sulfonyl-4-methylbenzene
SMILESCOC(C)/C(=C/C=C/S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H22O5S2/c1-16-11-13-19(14-12-16)27(23,24)20(17(2)25-3)10-7-15-26(21,22)18-8-5-4-6-9-18/h4-15,17H,1-3H3/b15-7+,20-10-
InChIKeyRETULQUMNNUZGZ-JRTLMRLOSA-N
MW406.53 g/mol
LogP3.68
Rot. Bonds7

About 1-[(3Z,5E)-6-(benzenesulfonyl)-2-methoxyhexa-3,5-dien-3-yl]sulfonyl-4-methylbenzene

1-[(3Z,5E)-6-(benzenesulfonyl)-2-methoxyhexa-3,5-dien-3-yl]sulfonyl-4-methylbenzene (PubChem CID 15092082) has the molecular formula C20H22O5S2 and a molecular weight of 406.53 g/mol. Its IUPAC name is 1-[(3Z,5E)-6-(benzenesulfonyl)-2-methoxyhexa-3,5-dien-3-yl]sulfonyl-4-methylbenzene.

Molecular Properties

Compound Name1-[(3Z,5E)-6-(benzenesulfonyl)-2-methoxyhexa-3,5-dien-3-yl]sulfonyl-4-methylbenzene
PubChem CID15092082
Molecular FormulaC20H22O5S2
Molecular Weight406.53 g/mol
Exact Mass406.09
IUPAC Name1-[(3Z,5E)-6-(benzenesulfonyl)-2-methoxyhexa-3,5-dien-3-yl]sulfonyl-4-methylbenzene
SMILESCOC(C)/C(=C/C=C/S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H22O5S2/c1-16-11-13-19(14-12-16)27(23,24)20(17(2)25-3)10-7-15-26(21,22)18-8-5-4-6-9-18/h4-15,17H,1-3H3/b15-7+,20-10-
InChIKeyRETULQUMNNUZGZ-JRTLMRLOSA-N
XLogP3.68
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(2S,3Z,5E)-6-(benzenesulfonyl)-2-methoxyhexa-3,5-dien-3-yl]sulfonyl-4-nitrobenzene
CID 26183351
1-methyl-4-[(1E,3E)-4-(4-methylphenyl)sulfonylbuta-1,3-dienyl]sulfonylbenzene
CID 10570649
1-[(E)-3-methoxypent-1-enyl]sulfonyl-4-methylbenzene
CID 14245589
1-methyl-4-[(Z)-2-(4-methylphenyl)sulfonyl-1-phenylethenyl]benzene
CID 102129637
CID 172832432
CID 172832432
methyl (E)-4-(benzenesulfonyl)but-3-enoate
CID 134877326
(E)-N-methyl-2-(4-methylphenyl)sulfonyl-1-phenylethenamine
CID 24972823
[(2S)-4-(benzenesulfonyl)butan-2-yl] 4-methylbenzenesulfonate
CID 10690392
N-[(2E)-1-(2-chlorophenyl)-2-(4-methylphenyl)sulfonylpenta-2,4-dienyl]benzenesulfonamide
CID 102350984
(2E,4E)-2-(4-methylphenyl)sulfonyl-5-phenylpenta-2,4-dienenitrile
CID 6117154
(E,3R)-1-(benzenesulfonyl)-4-methylpent-1-en-3-ol
CID 14785606
1-methyl-4-[(Z)-1-phenyl-2-phenylselanylethenyl]sulfonylbenzene
CID 134936070

Frequently Asked Questions

What is the IUPAC name of 1-[(3Z,5E)-6-(benzenesulfonyl)-2-methoxyhexa-3,5-dien-3-yl]sulfonyl-4-methylbenzene?
The IUPAC name of 1-[(3Z,5E)-6-(benzenesulfonyl)-2-methoxyhexa-3,5-dien-3-yl]sulfonyl-4-methylbenzene (CID 15092082) is 1-[(3Z,5E)-6-(benzenesulfonyl)-2-methoxyhexa-3,5-dien-3-yl]sulfonyl-4-methylbenzene.
What is the SMILES notation for 1-[(3Z,5E)-6-(benzenesulfonyl)-2-methoxyhexa-3,5-dien-3-yl]sulfonyl-4-methylbenzene?
The canonical SMILES for 1-[(3Z,5E)-6-(benzenesulfonyl)-2-methoxyhexa-3,5-dien-3-yl]sulfonyl-4-methylbenzene is COC(C)/C(=C/C=C/S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 1-[(3Z,5E)-6-(benzenesulfonyl)-2-methoxyhexa-3,5-dien-3-yl]sulfonyl-4-methylbenzene?
The InChIKey is RETULQUMNNUZGZ-JRTLMRLOSA-N. The full InChI is InChI=1S/C20H22O5S2/c1-16-11-13-19(14-12-16)27(23,24)20(17(2)25-3)10-7-15-26(21,22)18-8-5-4-6-9-18/h4-15,17H,1-3H3/b15-7+,20-10-.
What are the key properties of 1-[(3Z,5E)-6-(benzenesulfonyl)-2-methoxyhexa-3,5-dien-3-yl]sulfonyl-4-methylbenzene?
1-[(3Z,5E)-6-(benzenesulfonyl)-2-methoxyhexa-3,5-dien-3-yl]sulfonyl-4-methylbenzene has a molecular weight of 406.53 g/mol, XLogP of 3.68, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3Z,5E)-6-(benzenesulfonyl)-2-methoxyhexa-3,5-dien-3-yl]sulfonyl-4-methylbenzene is sourced from PubChem (CID 15092082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).