1-methyl-4-[(1E,3E)-4-(4-methylphenyl)sulfonylbuta-1,3-dienyl]sulfonylbenzene

C18H18O4S2 — CID 10570649

IUPAC1-methyl-4-[(1E,3E)-4-(4-methylphenyl)sulfonylbuta-1,3-dienyl]sulfonylbenzene
SMILESCc1ccc(S(=O)(=O)/C=C/C=C/S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C18H18O4S2/c1-15-5-9-17(10-6-15)23(19,20)13-3-4-14-24(21,22)18-11-7-16(2)8-12-18/h3-14H,1-2H3/b13-3+,14-4+
InChIKeySMDPFCZEMNOJPN-NPJRDEIVSA-N
MW362.47 g/mol
LogP3.58
Rot. Bonds5

About 1-methyl-4-[(1E,3E)-4-(4-methylphenyl)sulfonylbuta-1,3-dienyl]sulfonylbenzene

1-methyl-4-[(1E,3E)-4-(4-methylphenyl)sulfonylbuta-1,3-dienyl]sulfonylbenzene (PubChem CID 10570649) has the molecular formula C18H18O4S2 and a molecular weight of 362.47 g/mol. Its IUPAC name is 1-methyl-4-[(1E,3E)-4-(4-methylphenyl)sulfonylbuta-1,3-dienyl]sulfonylbenzene.

Molecular Properties

Compound Name1-methyl-4-[(1E,3E)-4-(4-methylphenyl)sulfonylbuta-1,3-dienyl]sulfonylbenzene
PubChem CID10570649
Molecular FormulaC18H18O4S2
Molecular Weight362.47 g/mol
Exact Mass362.06
IUPAC Name1-methyl-4-[(1E,3E)-4-(4-methylphenyl)sulfonylbuta-1,3-dienyl]sulfonylbenzene
SMILESCc1ccc(S(=O)(=O)/C=C/C=C/S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C18H18O4S2/c1-15-5-9-17(10-6-15)23(19,20)13-3-4-14-24(21,22)18-11-7-16(2)8-12-18/h3-14H,1-2H3/b13-3+,14-4+
InChIKeySMDPFCZEMNOJPN-NPJRDEIVSA-N
XLogP3.58
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(E)-2-fluoroethenyl]sulfonyl-4-methylbenzene
CID 13418310
(Z)-3-(4-methylphenyl)sulfonylprop-2-enenitrile
CID 6604905
1-methyl-4-[(E)-pent-1-en-3-ynyl]sulfonylbenzene
CID 13012826
1,2-dichloro-4-[(E)-2-(4-methylphenyl)sulfonylethenyl]sulfonylbenzene
CID 100976770
1-[(E)-hex-1-enyl]sulfonyl-4-methylbenzene
CID 12556455
2-(4-methylphenyl)sulfonylethenone
CID 54505790
CID 87702131
CID 87702131
1-(2,2-dichloroethenylsulfonyl)-4-methylbenzene
CID 586997
1-methyl-4-[4-[4-(4-methylphenyl)sulfonylphenyl]sulfonylphenyl]sulfonylbenzene
CID 2252474
1-methyl-4-[4-(4-methylphenyl)sulfonylphenyl]sulfonylbenzene
CID 14008088
1-[(Z)-2-[dibromo(phenyl)-lambda4-tellanyl]ethenyl]sulfonyl-4-methylbenzene
CID 10721275
1-[(E)-2-(4-methoxyphenyl)ethenyl]sulfonyl-4-methylbenzene
CID 13140763

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[(1E,3E)-4-(4-methylphenyl)sulfonylbuta-1,3-dienyl]sulfonylbenzene?
The IUPAC name of 1-methyl-4-[(1E,3E)-4-(4-methylphenyl)sulfonylbuta-1,3-dienyl]sulfonylbenzene (CID 10570649) is 1-methyl-4-[(1E,3E)-4-(4-methylphenyl)sulfonylbuta-1,3-dienyl]sulfonylbenzene.
What is the SMILES notation for 1-methyl-4-[(1E,3E)-4-(4-methylphenyl)sulfonylbuta-1,3-dienyl]sulfonylbenzene?
The canonical SMILES for 1-methyl-4-[(1E,3E)-4-(4-methylphenyl)sulfonylbuta-1,3-dienyl]sulfonylbenzene is Cc1ccc(S(=O)(=O)/C=C/C=C/S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of 1-methyl-4-[(1E,3E)-4-(4-methylphenyl)sulfonylbuta-1,3-dienyl]sulfonylbenzene?
The InChIKey is SMDPFCZEMNOJPN-NPJRDEIVSA-N. The full InChI is InChI=1S/C18H18O4S2/c1-15-5-9-17(10-6-15)23(19,20)13-3-4-14-24(21,22)18-11-7-16(2)8-12-18/h3-14H,1-2H3/b13-3+,14-4+.
What are the key properties of 1-methyl-4-[(1E,3E)-4-(4-methylphenyl)sulfonylbuta-1,3-dienyl]sulfonylbenzene?
1-methyl-4-[(1E,3E)-4-(4-methylphenyl)sulfonylbuta-1,3-dienyl]sulfonylbenzene has a molecular weight of 362.47 g/mol, XLogP of 3.58, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[(1E,3E)-4-(4-methylphenyl)sulfonylbuta-1,3-dienyl]sulfonylbenzene is sourced from PubChem (CID 10570649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).