(4-methoxyphenyl)-methylidene-[4-[4-[4-[4-(4-methylphenyl)sulfonylphenyl]phenyl]sulfonylphenoxy]phenyl]-oxo-λ6-sulfane

C39H32O7S3 — CID 144623140

About (4-methoxyphenyl)-methylidene-[4-[4-[4-[4-(4-methylphenyl)sulfonylphenyl]phenyl]sulfonylphenoxy]phenyl]-oxo-λ6-sulfane

(4-methoxyphenyl)-methylidene-[4-[4-[4-[4-(4-methylphenyl)sulfonylphenyl]phenyl]sulfonylphenoxy]phenyl]-oxo-λ6-sulfane (PubChem CID 144623140) has the molecular formula C39H32O7S3 and a molecular weight of 708.88 g/mol. Its IUPAC name is (4-methoxyphenyl)-methylidene-[4-[4-[4-[4-(4-methylphenyl)sulfonylphenyl]phenyl]sulfonylphenoxy]phenyl]-oxo-λ6-sulfane.

Molecular Properties

• Compound Name: (4-methoxyphenyl)-methylidene-[4-[4-[4-[4-(4-methylphenyl)sulfonylphenyl]phenyl]sulfonylphenoxy]phenyl]-oxo-λ6-sulfane
• PubChem CID: 144623140
• Molecular Formula: C39H32O7S3
• Molecular Weight: 708.88 g/mol
• Exact Mass: 708.13
• IUPAC Name: (4-methoxyphenyl)-methylidene-[4-[4-[4-[4-(4-methylphenyl)sulfonylphenyl]phenyl]sulfonylphenoxy]phenyl]-oxo-λ6-sulfane
• SMILES: C=S(=O)(c1ccc(OC)cc1)c1ccc(Oc2ccc(S(=O)(=O)c3ccc(-c4ccc(S(=O)(=O)c5ccc(C)cc5)cc4)cc3)cc2)cc1
• InChI: InChI=1S/C39H32O7S3/c1-28-4-16-36(17-5-28)48(41,42)37-18-6-29(7-19-37)30-8-20-38(21-9-30)49(43,44)39-26-14-33(15-27-39)46-32-12-24-35(25-13-32)47(3,40)34-22-10-31(45-2)11-23-34/h4-27H,3H2,1-2H3
• InChIKey: LGGLSKNADRNBSH-UHFFFAOYSA-N
• XLogP: 8.26
• TPSA: 103.81 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.88
LogP ≤ 5	8.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)-methylidene-[4-[4-[4-[4-(4-methylphenyl)sulfonylphenyl]phenyl]sulfonylphenoxy]phenyl]-oxo-λ6-sulfane?

The IUPAC name of (4-methoxyphenyl)-methylidene-[4-[4-[4-[4-(4-methylphenyl)sulfonylphenyl]phenyl]sulfonylphenoxy]phenyl]-oxo-λ6-sulfane (CID 144623140) is (4-methoxyphenyl)-methylidene-[4-[4-[4-[4-(4-methylphenyl)sulfonylphenyl]phenyl]sulfonylphenoxy]phenyl]-oxo-λ6-sulfane.

What is the SMILES notation for (4-methoxyphenyl)-methylidene-[4-[4-[4-[4-(4-methylphenyl)sulfonylphenyl]phenyl]sulfonylphenoxy]phenyl]-oxo-λ6-sulfane?

The canonical SMILES for (4-methoxyphenyl)-methylidene-[4-[4-[4-[4-(4-methylphenyl)sulfonylphenyl]phenyl]sulfonylphenoxy]phenyl]-oxo-λ6-sulfane is C=S(=O)(c1ccc(OC)cc1)c1ccc(Oc2ccc(S(=O)(=O)c3ccc(-c4ccc(S(=O)(=O)c5ccc(C)cc5)cc4)cc3)cc2)cc1.

What is the InChIKey of (4-methoxyphenyl)-methylidene-[4-[4-[4-[4-(4-methylphenyl)sulfonylphenyl]phenyl]sulfonylphenoxy]phenyl]-oxo-λ6-sulfane?

The InChIKey is LGGLSKNADRNBSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H32O7S3/c1-28-4-16-36(17-5-28)48(41,42)37-18-6-29(7-19-37)30-8-20-38(21-9-30)49(43,44)39-26-14-33(15-27-39)46-32-12-24-35(25-13-32)47(3,40)34-22-10-31(45-2)11-23-34/h4-27H,3H2,1-2H3.

What are the key properties of (4-methoxyphenyl)-methylidene-[4-[4-[4-[4-(4-methylphenyl)sulfonylphenyl]phenyl]sulfonylphenoxy]phenyl]-oxo-λ6-sulfane?

(4-methoxyphenyl)-methylidene-[4-[4-[4-[4-(4-methylphenyl)sulfonylphenyl]phenyl]sulfonylphenoxy]phenyl]-oxo-λ6-sulfane has a molecular weight of 708.88 g/mol, XLogP of 8.26, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4-methoxyphenyl)-methylidene-[4-[4-[4-[4-(4-methylphenyl)sulfonylphenyl]phenyl]sulfonylphenoxy]phenyl]-oxo-λ6-sulfane is sourced from PubChem (CID 144623140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).