[(2E)-3,4-bis(benzenesulfonyl)-5-methylhexa-2,4-dienyl]sulfonylbenzene

C25H24O6S3 — CID 17373692

IUPAC[(2E)-3,4-bis(benzenesulfonyl)-5-methylhexa-2,4-dienyl]sulfonylbenzene
SMILESCC(C)=C(/C(=C\CS(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C25H24O6S3/c1-20(2)25(34(30,31)23-16-10-5-11-17-23)24(33(28,29)22-14-8-4-9-15-22)18-19-32(26,27)21-12-6-3-7-13-21/h3-18H,19H2,1-2H3/b24-18+
InChIKeyOWVPCZCFSPTKDR-HKOYGPOVSA-N
MW516.66 g/mol
LogP4.59
Rot. Bonds8

About [(2E)-3,4-bis(benzenesulfonyl)-5-methylhexa-2,4-dienyl]sulfonylbenzene

[(2E)-3,4-bis(benzenesulfonyl)-5-methylhexa-2,4-dienyl]sulfonylbenzene (PubChem CID 17373692) has the molecular formula C25H24O6S3 and a molecular weight of 516.66 g/mol. Its IUPAC name is [(2E)-3,4-bis(benzenesulfonyl)-5-methylhexa-2,4-dienyl]sulfonylbenzene.

Molecular Properties

Compound Name[(2E)-3,4-bis(benzenesulfonyl)-5-methylhexa-2,4-dienyl]sulfonylbenzene
PubChem CID17373692
Molecular FormulaC25H24O6S3
Molecular Weight516.66 g/mol
Exact Mass516.07
IUPAC Name[(2E)-3,4-bis(benzenesulfonyl)-5-methylhexa-2,4-dienyl]sulfonylbenzene
SMILESCC(C)=C(/C(=C\CS(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C25H24O6S3/c1-20(2)25(34(30,31)23-16-10-5-11-17-23)24(33(28,29)22-14-8-4-9-15-22)18-19-32(26,27)21-12-6-3-7-13-21/h3-18H,19H2,1-2H3/b24-18+
InChIKeyOWVPCZCFSPTKDR-HKOYGPOVSA-N
XLogP4.59
TPSA102.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.66
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[(2Z)-3,4-bis(benzenesulfonyl)-5-methylhexa-2,4-dienyl]sulfonyl-4-methylbenzene
CID 5322192
(E)-4-(benzenesulfonyl)-2-methylbut-2-enoic acid
CID 10399384
[5-(benzenesulfonyl)-3-methylpenta-1,3-dienyl]benzene
CID 73004123
[(E)-4-(benzenesulfonyl)-2-methylbut-2-enyl] acetate
CID 13382269
(Z)-4-(benzenesulfonyl)-2-phenylbut-2-en-1-ol
CID 132580999
[(E)-3-methyldodec-2-enyl]sulfonylbenzene
CID 10990909
N-[(E)-[(E)-4-(benzenesulfonyl)-2-methylbut-2-enylidene]amino]-N-methylmethanamine
CID 142727782
(E)-4-(benzenesulfonyl)but-2-en-1-ol
CID 102081679
10-(benzenesulfonyl)-4,8-dimethyldeca-4,8-dien-1-ol
CID 71349271
but-2-en-2-ylsulfonylbenzene
CID 85377514
1-methyl-4-[(Z)-3-methyl-4-phenylbut-2-enyl]sulfonylbenzene
CID 134900740
4,5,5-trimethylhexa-2,3-dienylsulfonylbenzene
CID 15195507

Frequently Asked Questions

What is the IUPAC name of [(2E)-3,4-bis(benzenesulfonyl)-5-methylhexa-2,4-dienyl]sulfonylbenzene?
The IUPAC name of [(2E)-3,4-bis(benzenesulfonyl)-5-methylhexa-2,4-dienyl]sulfonylbenzene (CID 17373692) is [(2E)-3,4-bis(benzenesulfonyl)-5-methylhexa-2,4-dienyl]sulfonylbenzene.
What is the SMILES notation for [(2E)-3,4-bis(benzenesulfonyl)-5-methylhexa-2,4-dienyl]sulfonylbenzene?
The canonical SMILES for [(2E)-3,4-bis(benzenesulfonyl)-5-methylhexa-2,4-dienyl]sulfonylbenzene is CC(C)=C(/C(=C\CS(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of [(2E)-3,4-bis(benzenesulfonyl)-5-methylhexa-2,4-dienyl]sulfonylbenzene?
The InChIKey is OWVPCZCFSPTKDR-HKOYGPOVSA-N. The full InChI is InChI=1S/C25H24O6S3/c1-20(2)25(34(30,31)23-16-10-5-11-17-23)24(33(28,29)22-14-8-4-9-15-22)18-19-32(26,27)21-12-6-3-7-13-21/h3-18H,19H2,1-2H3/b24-18+.
What are the key properties of [(2E)-3,4-bis(benzenesulfonyl)-5-methylhexa-2,4-dienyl]sulfonylbenzene?
[(2E)-3,4-bis(benzenesulfonyl)-5-methylhexa-2,4-dienyl]sulfonylbenzene has a molecular weight of 516.66 g/mol, XLogP of 4.59, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E)-3,4-bis(benzenesulfonyl)-5-methylhexa-2,4-dienyl]sulfonylbenzene is sourced from PubChem (CID 17373692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).