1-[(2Z)-3,4-bis(benzenesulfonyl)-5-methylhexa-2,4-dienyl]sulfonyl-4-methylbenzene

C26H26O6S3 — CID 5322192

IUPAC1-[(2Z)-3,4-bis(benzenesulfonyl)-5-methylhexa-2,4-dienyl]sulfonyl-4-methylbenzene
SMILESCC(C)=C(/C(=C/CS(=O)(=O)c1ccc(C)cc1)S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C26H26O6S3/c1-20(2)26(35(31,32)24-12-8-5-9-13-24)25(34(29,30)23-10-6-4-7-11-23)18-19-33(27,28)22-16-14-21(3)15-17-22/h4-18H,19H2,1-3H3/b25-18-
InChIKeyDUVJHCLJGICMSZ-BWAHOGKJSA-N
MW530.69 g/mol
LogP4.89
Rot. Bonds8

About 1-[(2Z)-3,4-bis(benzenesulfonyl)-5-methylhexa-2,4-dienyl]sulfonyl-4-methylbenzene

1-[(2Z)-3,4-bis(benzenesulfonyl)-5-methylhexa-2,4-dienyl]sulfonyl-4-methylbenzene (PubChem CID 5322192) has the molecular formula C26H26O6S3 and a molecular weight of 530.69 g/mol. Its IUPAC name is 1-[(2Z)-3,4-bis(benzenesulfonyl)-5-methylhexa-2,4-dienyl]sulfonyl-4-methylbenzene.

Molecular Properties

Compound Name1-[(2Z)-3,4-bis(benzenesulfonyl)-5-methylhexa-2,4-dienyl]sulfonyl-4-methylbenzene
PubChem CID5322192
Molecular FormulaC26H26O6S3
Molecular Weight530.69 g/mol
Exact Mass530.09
IUPAC Name1-[(2Z)-3,4-bis(benzenesulfonyl)-5-methylhexa-2,4-dienyl]sulfonyl-4-methylbenzene
SMILESCC(C)=C(/C(=C/CS(=O)(=O)c1ccc(C)cc1)S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C26H26O6S3/c1-20(2)26(35(31,32)24-12-8-5-9-13-24)25(34(29,30)23-10-6-4-7-11-23)18-19-33(27,28)22-16-14-21(3)15-17-22/h4-18H,19H2,1-3H3/b25-18-
InChIKeyDUVJHCLJGICMSZ-BWAHOGKJSA-N
XLogP4.89
TPSA102.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.69
LogP ≤ 54.89
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

[(2E)-3,4-bis(benzenesulfonyl)-5-methylhexa-2,4-dienyl]sulfonylbenzene
CID 17373692
1-methyl-4-[(Z)-3-methyl-4-phenylbut-2-enyl]sulfonylbenzene
CID 134900740
2-[2-(4-methylphenyl)sulfonylethylidene]propanedioic acid
CID 122231634
1-[(E)-4-chloro-3-methylbut-2-enyl]sulfonyl-4-methylbenzene
CID 12572204
(E)-4-(benzenesulfonyl)-2-methylbut-2-enoic acid
CID 10399384
1-[2-(benzenesulfonyl)prop-2-enylsulfonyl]-4-methylbenzene
CID 40578886
carbonic acid;1-methyl-4-prop-2-enylsulfonylbenzene
CID 159550827
(E)-5-(4-methylphenyl)sulfonylpent-3-en-2-one
CID 134857107
(E)-4-(4-methylphenyl)sulfonylbut-2-enoic acid
CID 115043674
3-methyl-4-(4-methylphenyl)sulfonylbut-2-en-1-ol
CID 54270848
1-methyl-4-[(E)-3-methylsulfanylpent-2-enyl]sulfonylbenzene
CID 15156181
[5-(benzenesulfonyl)-3-methylpenta-1,3-dienyl]benzene
CID 73004123

Frequently Asked Questions

What is the IUPAC name of 1-[(2Z)-3,4-bis(benzenesulfonyl)-5-methylhexa-2,4-dienyl]sulfonyl-4-methylbenzene?
The IUPAC name of 1-[(2Z)-3,4-bis(benzenesulfonyl)-5-methylhexa-2,4-dienyl]sulfonyl-4-methylbenzene (CID 5322192) is 1-[(2Z)-3,4-bis(benzenesulfonyl)-5-methylhexa-2,4-dienyl]sulfonyl-4-methylbenzene.
What is the SMILES notation for 1-[(2Z)-3,4-bis(benzenesulfonyl)-5-methylhexa-2,4-dienyl]sulfonyl-4-methylbenzene?
The canonical SMILES for 1-[(2Z)-3,4-bis(benzenesulfonyl)-5-methylhexa-2,4-dienyl]sulfonyl-4-methylbenzene is CC(C)=C(/C(=C/CS(=O)(=O)c1ccc(C)cc1)S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 1-[(2Z)-3,4-bis(benzenesulfonyl)-5-methylhexa-2,4-dienyl]sulfonyl-4-methylbenzene?
The InChIKey is DUVJHCLJGICMSZ-BWAHOGKJSA-N. The full InChI is InChI=1S/C26H26O6S3/c1-20(2)26(35(31,32)24-12-8-5-9-13-24)25(34(29,30)23-10-6-4-7-11-23)18-19-33(27,28)22-16-14-21(3)15-17-22/h4-18H,19H2,1-3H3/b25-18-.
What are the key properties of 1-[(2Z)-3,4-bis(benzenesulfonyl)-5-methylhexa-2,4-dienyl]sulfonyl-4-methylbenzene?
1-[(2Z)-3,4-bis(benzenesulfonyl)-5-methylhexa-2,4-dienyl]sulfonyl-4-methylbenzene has a molecular weight of 530.69 g/mol, XLogP of 4.89, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2Z)-3,4-bis(benzenesulfonyl)-5-methylhexa-2,4-dienyl]sulfonyl-4-methylbenzene is sourced from PubChem (CID 5322192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).