1-tert-butyl-4-[1-[4-[4-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfonylphenoxy]phenyl]ethyl]benzene

C34H38O4S — CID 155477330

About 1-tert-butyl-4-[1-[4-[4-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfonylphenoxy]phenyl]ethyl]benzene

1-tert-butyl-4-[1-[4-[4-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfonylphenoxy]phenyl]ethyl]benzene (PubChem CID 155477330) has the molecular formula C34H38O4S and a molecular weight of 542.74 g/mol. Its IUPAC name is 1-tert-butyl-4-[1-[4-[4-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfonylphenoxy]phenyl]ethyl]benzene.

Molecular Properties

• Compound Name: 1-tert-butyl-4-[1-[4-[4-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfonylphenoxy]phenyl]ethyl]benzene
• PubChem CID: 155477330
• Molecular Formula: C34H38O4S
• Molecular Weight: 542.74 g/mol
• Exact Mass: 542.25
• IUPAC Name: 1-tert-butyl-4-[1-[4-[4-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfonylphenoxy]phenyl]ethyl]benzene
• SMILES: CC(c1ccc(Oc2ccc(S(=O)(=O)c3ccc(OC(C)(C)C)cc3)cc2)cc1)c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C34H38O4S/c1-24(25-8-12-27(13-9-25)33(2,3)4)26-10-14-28(15-11-26)37-29-16-20-31(21-17-29)39(35,36)32-22-18-30(19-23-32)38-34(5,6)7/h8-24H,1-7H3
• InChIKey: GAHKVVNOAWOVOV-UHFFFAOYSA-N
• XLogP: 8.94
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.74
LogP ≤ 5	8.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-[1-[4-[4-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfonylphenoxy]phenyl]ethyl]benzene?

The IUPAC name of 1-tert-butyl-4-[1-[4-[4-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfonylphenoxy]phenyl]ethyl]benzene (CID 155477330) is 1-tert-butyl-4-[1-[4-[4-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfonylphenoxy]phenyl]ethyl]benzene.

What is the SMILES notation for 1-tert-butyl-4-[1-[4-[4-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfonylphenoxy]phenyl]ethyl]benzene?

The canonical SMILES for 1-tert-butyl-4-[1-[4-[4-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfonylphenoxy]phenyl]ethyl]benzene is CC(c1ccc(Oc2ccc(S(=O)(=O)c3ccc(OC(C)(C)C)cc3)cc2)cc1)c1ccc(C(C)(C)C)cc1.

What is the InChIKey of 1-tert-butyl-4-[1-[4-[4-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfonylphenoxy]phenyl]ethyl]benzene?

The InChIKey is GAHKVVNOAWOVOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38O4S/c1-24(25-8-12-27(13-9-25)33(2,3)4)26-10-14-28(15-11-26)37-29-16-20-31(21-17-29)39(35,36)32-22-18-30(19-23-32)38-34(5,6)7/h8-24H,1-7H3.

What are the key properties of 1-tert-butyl-4-[1-[4-[4-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfonylphenoxy]phenyl]ethyl]benzene?

1-tert-butyl-4-[1-[4-[4-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfonylphenoxy]phenyl]ethyl]benzene has a molecular weight of 542.74 g/mol, XLogP of 8.94, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-tert-butyl-4-[1-[4-[4-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfonylphenoxy]phenyl]ethyl]benzene is sourced from PubChem (CID 155477330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).