1-methyl-4-[(E)-2-[4-methyl-1-(4-methylphenyl)sulfonylpent-1-yn-3-yl]oxyethenyl]sulfonylbenzene

C22H24O5S2 — CID 46887408

IUPAC1-methyl-4-[(E)-2-[4-methyl-1-(4-methylphenyl)sulfonylpent-1-yn-3-yl]oxyethenyl]sulfonylbenzene
SMILESCc1ccc(S(=O)(=O)C#CC(O/C=C/S(=O)(=O)c2ccc(C)cc2)C(C)C)cc1
InChIInChI=1S/C22H24O5S2/c1-17(2)22(13-15-28(23,24)20-9-5-18(3)6-10-20)27-14-16-29(25,26)21-11-7-19(4)8-12-21/h5-12,14,16-17,22H,1-4H3/b16-14+
InChIKeyOUEFRQWGIOESDF-JQIJEIRASA-N
MW432.56 g/mol
LogP4.02
Rot. Bonds6

About 1-methyl-4-[(E)-2-[4-methyl-1-(4-methylphenyl)sulfonylpent-1-yn-3-yl]oxyethenyl]sulfonylbenzene

1-methyl-4-[(E)-2-[4-methyl-1-(4-methylphenyl)sulfonylpent-1-yn-3-yl]oxyethenyl]sulfonylbenzene (PubChem CID 46887408) has the molecular formula C22H24O5S2 and a molecular weight of 432.56 g/mol. Its IUPAC name is 1-methyl-4-[(E)-2-[4-methyl-1-(4-methylphenyl)sulfonylpent-1-yn-3-yl]oxyethenyl]sulfonylbenzene.

Molecular Properties

Compound Name1-methyl-4-[(E)-2-[4-methyl-1-(4-methylphenyl)sulfonylpent-1-yn-3-yl]oxyethenyl]sulfonylbenzene
PubChem CID46887408
Molecular FormulaC22H24O5S2
Molecular Weight432.56 g/mol
Exact Mass432.11
IUPAC Name1-methyl-4-[(E)-2-[4-methyl-1-(4-methylphenyl)sulfonylpent-1-yn-3-yl]oxyethenyl]sulfonylbenzene
SMILESCc1ccc(S(=O)(=O)C#CC(O/C=C/S(=O)(=O)c2ccc(C)cc2)C(C)C)cc1
InChIInChI=1S/C22H24O5S2/c1-17(2)22(13-15-28(23,24)20-9-5-18(3)6-10-20)27-14-16-29(25,26)21-11-7-19(4)8-12-21/h5-12,14,16-17,22H,1-4H3/b16-14+
InChIKeyOUEFRQWGIOESDF-JQIJEIRASA-N
XLogP4.02
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.56
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_3', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[(E)-2-[4-methyl-1-(4-methylphenyl)sulfonylpent-1-yn-3-yl]oxyethenyl]sulfonylbenzene?
The IUPAC name of 1-methyl-4-[(E)-2-[4-methyl-1-(4-methylphenyl)sulfonylpent-1-yn-3-yl]oxyethenyl]sulfonylbenzene (CID 46887408) is 1-methyl-4-[(E)-2-[4-methyl-1-(4-methylphenyl)sulfonylpent-1-yn-3-yl]oxyethenyl]sulfonylbenzene.
What is the SMILES notation for 1-methyl-4-[(E)-2-[4-methyl-1-(4-methylphenyl)sulfonylpent-1-yn-3-yl]oxyethenyl]sulfonylbenzene?
The canonical SMILES for 1-methyl-4-[(E)-2-[4-methyl-1-(4-methylphenyl)sulfonylpent-1-yn-3-yl]oxyethenyl]sulfonylbenzene is Cc1ccc(S(=O)(=O)C#CC(O/C=C/S(=O)(=O)c2ccc(C)cc2)C(C)C)cc1.
What is the InChIKey of 1-methyl-4-[(E)-2-[4-methyl-1-(4-methylphenyl)sulfonylpent-1-yn-3-yl]oxyethenyl]sulfonylbenzene?
The InChIKey is OUEFRQWGIOESDF-JQIJEIRASA-N. The full InChI is InChI=1S/C22H24O5S2/c1-17(2)22(13-15-28(23,24)20-9-5-18(3)6-10-20)27-14-16-29(25,26)21-11-7-19(4)8-12-21/h5-12,14,16-17,22H,1-4H3/b16-14+.
What are the key properties of 1-methyl-4-[(E)-2-[4-methyl-1-(4-methylphenyl)sulfonylpent-1-yn-3-yl]oxyethenyl]sulfonylbenzene?
1-methyl-4-[(E)-2-[4-methyl-1-(4-methylphenyl)sulfonylpent-1-yn-3-yl]oxyethenyl]sulfonylbenzene has a molecular weight of 432.56 g/mol, XLogP of 4.02, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[(E)-2-[4-methyl-1-(4-methylphenyl)sulfonylpent-1-yn-3-yl]oxyethenyl]sulfonylbenzene is sourced from PubChem (CID 46887408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).