1-[4-(4-buta-1,3-dien-2-yloxyphenyl)sulfonylphenoxy]-4-methylbenzene;2-methylbut-2-ene

C28H30O4S — CID 142950692

About 1-[4-(4-buta-1,3-dien-2-yloxyphenyl)sulfonylphenoxy]-4-methylbenzene;2-methylbut-2-ene

1-[4-(4-buta-1,3-dien-2-yloxyphenyl)sulfonylphenoxy]-4-methylbenzene;2-methylbut-2-ene (PubChem CID 142950692) has the molecular formula C28H30O4S and a molecular weight of 462.61 g/mol. Its IUPAC name is 1-[4-(4-buta-1,3-dien-2-yloxyphenyl)sulfonylphenoxy]-4-methylbenzene;2-methylbut-2-ene.

Molecular Properties

• Compound Name: 1-[4-(4-buta-1,3-dien-2-yloxyphenyl)sulfonylphenoxy]-4-methylbenzene;2-methylbut-2-ene
• PubChem CID: 142950692
• Molecular Formula: C28H30O4S
• Molecular Weight: 462.61 g/mol
• Exact Mass: 462.19
• IUPAC Name: 1-[4-(4-buta-1,3-dien-2-yloxyphenyl)sulfonylphenoxy]-4-methylbenzene;2-methylbut-2-ene
• SMILES: C=CC(=C)Oc1ccc(S(=O)(=O)c2ccc(Oc3ccc(C)cc3)cc2)cc1.CC=C(C)C
• InChI: InChI=1S/C23H20O4S.C5H10/c1-4-18(3)26-19-9-13-22(14-10-19)28(24,25)23-15-11-21(12-16-23)27-20-7-5-17(2)6-8-20;1-4-5(2)3/h4-16H,1,3H2,2H3;4H,1-3H3
• InChIKey: HTVJOXSHUOKFCZ-UHFFFAOYSA-N
• XLogP: 7.67
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.61
LogP ≤ 5	7.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-buta-1,3-dien-2-yloxyphenyl)sulfonylphenoxy]-4-methylbenzene;2-methylbut-2-ene?

The IUPAC name of 1-[4-(4-buta-1,3-dien-2-yloxyphenyl)sulfonylphenoxy]-4-methylbenzene;2-methylbut-2-ene (CID 142950692) is 1-[4-(4-buta-1,3-dien-2-yloxyphenyl)sulfonylphenoxy]-4-methylbenzene;2-methylbut-2-ene.

What is the SMILES notation for 1-[4-(4-buta-1,3-dien-2-yloxyphenyl)sulfonylphenoxy]-4-methylbenzene;2-methylbut-2-ene?

The canonical SMILES for 1-[4-(4-buta-1,3-dien-2-yloxyphenyl)sulfonylphenoxy]-4-methylbenzene;2-methylbut-2-ene is C=CC(=C)Oc1ccc(S(=O)(=O)c2ccc(Oc3ccc(C)cc3)cc2)cc1.CC=C(C)C.

What is the InChIKey of 1-[4-(4-buta-1,3-dien-2-yloxyphenyl)sulfonylphenoxy]-4-methylbenzene;2-methylbut-2-ene?

The InChIKey is HTVJOXSHUOKFCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20O4S.C5H10/c1-4-18(3)26-19-9-13-22(14-10-19)28(24,25)23-15-11-21(12-16-23)27-20-7-5-17(2)6-8-20;1-4-5(2)3/h4-16H,1,3H2,2H3;4H,1-3H3.

What are the key properties of 1-[4-(4-buta-1,3-dien-2-yloxyphenyl)sulfonylphenoxy]-4-methylbenzene;2-methylbut-2-ene?

1-[4-(4-buta-1,3-dien-2-yloxyphenyl)sulfonylphenoxy]-4-methylbenzene;2-methylbut-2-ene has a molecular weight of 462.61 g/mol, XLogP of 7.67, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(4-buta-1,3-dien-2-yloxyphenyl)sulfonylphenoxy]-4-methylbenzene;2-methylbut-2-ene is sourced from PubChem (CID 142950692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).