1-[4-[4-[2-(4-methoxycyclohexa-1,3-dien-1-yl)propan-2-yl]cyclohexa-1,3-dien-1-yl]oxyphenyl]sulfonyl-4-methylbenzene

C29H32O4S — CID 138499016

About 1-[4-[4-[2-(4-methoxycyclohexa-1,3-dien-1-yl)propan-2-yl]cyclohexa-1,3-dien-1-yl]oxyphenyl]sulfonyl-4-methylbenzene

1-[4-[4-[2-(4-methoxycyclohexa-1,3-dien-1-yl)propan-2-yl]cyclohexa-1,3-dien-1-yl]oxyphenyl]sulfonyl-4-methylbenzene (PubChem CID 138499016) has the molecular formula C29H32O4S and a molecular weight of 476.64 g/mol. Its IUPAC name is 1-[4-[4-[2-(4-methoxycyclohexa-1,3-dien-1-yl)propan-2-yl]cyclohexa-1,3-dien-1-yl]oxyphenyl]sulfonyl-4-methylbenzene.

Molecular Properties

• Compound Name: 1-[4-[4-[2-(4-methoxycyclohexa-1,3-dien-1-yl)propan-2-yl]cyclohexa-1,3-dien-1-yl]oxyphenyl]sulfonyl-4-methylbenzene
• PubChem CID: 138499016
• Molecular Formula: C29H32O4S
• Molecular Weight: 476.64 g/mol
• Exact Mass: 476.20
• IUPAC Name: 1-[4-[4-[2-(4-methoxycyclohexa-1,3-dien-1-yl)propan-2-yl]cyclohexa-1,3-dien-1-yl]oxyphenyl]sulfonyl-4-methylbenzene
• SMILES: COC1=CC=C(C(C)(C)C2=CC=C(Oc3ccc(S(=O)(=O)c4ccc(C)cc4)cc3)CC2)CC1
• InChI: InChI=1S/C29H32O4S/c1-21-5-17-27(18-6-21)34(30,31)28-19-15-26(16-20-28)33-25-13-9-23(10-14-25)29(2,3)22-7-11-24(32-4)12-8-22/h5-7,9,11,13,15-20H,8,10,12,14H2,1-4H3
• InChIKey: FFPZNYOJEDCRNB-UHFFFAOYSA-N
• XLogP: 7.09
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.64
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[2-(4-methoxycyclohexa-1,3-dien-1-yl)propan-2-yl]cyclohexa-1,3-dien-1-yl]oxyphenyl]sulfonyl-4-methylbenzene?

The IUPAC name of 1-[4-[4-[2-(4-methoxycyclohexa-1,3-dien-1-yl)propan-2-yl]cyclohexa-1,3-dien-1-yl]oxyphenyl]sulfonyl-4-methylbenzene (CID 138499016) is 1-[4-[4-[2-(4-methoxycyclohexa-1,3-dien-1-yl)propan-2-yl]cyclohexa-1,3-dien-1-yl]oxyphenyl]sulfonyl-4-methylbenzene.

What is the SMILES notation for 1-[4-[4-[2-(4-methoxycyclohexa-1,3-dien-1-yl)propan-2-yl]cyclohexa-1,3-dien-1-yl]oxyphenyl]sulfonyl-4-methylbenzene?

The canonical SMILES for 1-[4-[4-[2-(4-methoxycyclohexa-1,3-dien-1-yl)propan-2-yl]cyclohexa-1,3-dien-1-yl]oxyphenyl]sulfonyl-4-methylbenzene is COC1=CC=C(C(C)(C)C2=CC=C(Oc3ccc(S(=O)(=O)c4ccc(C)cc4)cc3)CC2)CC1.

What is the InChIKey of 1-[4-[4-[2-(4-methoxycyclohexa-1,3-dien-1-yl)propan-2-yl]cyclohexa-1,3-dien-1-yl]oxyphenyl]sulfonyl-4-methylbenzene?

The InChIKey is FFPZNYOJEDCRNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32O4S/c1-21-5-17-27(18-6-21)34(30,31)28-19-15-26(16-20-28)33-25-13-9-23(10-14-25)29(2,3)22-7-11-24(32-4)12-8-22/h5-7,9,11,13,15-20H,8,10,12,14H2,1-4H3.

What are the key properties of 1-[4-[4-[2-(4-methoxycyclohexa-1,3-dien-1-yl)propan-2-yl]cyclohexa-1,3-dien-1-yl]oxyphenyl]sulfonyl-4-methylbenzene?

1-[4-[4-[2-(4-methoxycyclohexa-1,3-dien-1-yl)propan-2-yl]cyclohexa-1,3-dien-1-yl]oxyphenyl]sulfonyl-4-methylbenzene has a molecular weight of 476.64 g/mol, XLogP of 7.09, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[2-(4-methoxycyclohexa-1,3-dien-1-yl)propan-2-yl]cyclohexa-1,3-dien-1-yl]oxyphenyl]sulfonyl-4-methylbenzene is sourced from PubChem (CID 138499016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).