2-[4-[4-[4-[2-(2-methylprop-2-enoyloxy)ethylsulfanyl]phenyl]phenyl]sulfonylphenoxy]ethyl 2-methylprop-2-enoate

C30H30O7S2 — CID 66808695

About 2-[4-[4-[4-[2-(2-methylprop-2-enoyloxy)ethylsulfanyl]phenyl]phenyl]sulfonylphenoxy]ethyl 2-methylprop-2-enoate

2-[4-[4-[4-[2-(2-methylprop-2-enoyloxy)ethylsulfanyl]phenyl]phenyl]sulfonylphenoxy]ethyl 2-methylprop-2-enoate (PubChem CID 66808695) has the molecular formula C30H30O7S2 and a molecular weight of 566.70 g/mol. Its IUPAC name is 2-[4-[4-[4-[2-(2-methylprop-2-enoyloxy)ethylsulfanyl]phenyl]phenyl]sulfonylphenoxy]ethyl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: 2-[4-[4-[4-[2-(2-methylprop-2-enoyloxy)ethylsulfanyl]phenyl]phenyl]sulfonylphenoxy]ethyl 2-methylprop-2-enoate
• PubChem CID: 66808695
• Molecular Formula: C30H30O7S2
• Molecular Weight: 566.70 g/mol
• Exact Mass: 566.14
• IUPAC Name: 2-[4-[4-[4-[2-(2-methylprop-2-enoyloxy)ethylsulfanyl]phenyl]phenyl]sulfonylphenoxy]ethyl 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCCOc1ccc(S(=O)(=O)c2ccc(-c3ccc(SCCOC(=O)C(=C)C)cc3)cc2)cc1
• InChI: InChI=1S/C30H30O7S2/c1-21(2)29(31)36-18-17-35-25-9-15-28(16-10-25)39(33,34)27-13-7-24(8-14-27)23-5-11-26(12-6-23)38-20-19-37-30(32)22(3)4/h5-16H,1,3,17-20H2,2,4H3
• InChIKey: OOANLQZMBVHILS-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 95.97 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.70
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[4-[2-(2-methylprop-2-enoyloxy)ethylsulfanyl]phenyl]phenyl]sulfonylphenoxy]ethyl 2-methylprop-2-enoate?

The IUPAC name of 2-[4-[4-[4-[2-(2-methylprop-2-enoyloxy)ethylsulfanyl]phenyl]phenyl]sulfonylphenoxy]ethyl 2-methylprop-2-enoate (CID 66808695) is 2-[4-[4-[4-[2-(2-methylprop-2-enoyloxy)ethylsulfanyl]phenyl]phenyl]sulfonylphenoxy]ethyl 2-methylprop-2-enoate.

What is the SMILES notation for 2-[4-[4-[4-[2-(2-methylprop-2-enoyloxy)ethylsulfanyl]phenyl]phenyl]sulfonylphenoxy]ethyl 2-methylprop-2-enoate?

The canonical SMILES for 2-[4-[4-[4-[2-(2-methylprop-2-enoyloxy)ethylsulfanyl]phenyl]phenyl]sulfonylphenoxy]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCOc1ccc(S(=O)(=O)c2ccc(-c3ccc(SCCOC(=O)C(=C)C)cc3)cc2)cc1.

What is the InChIKey of 2-[4-[4-[4-[2-(2-methylprop-2-enoyloxy)ethylsulfanyl]phenyl]phenyl]sulfonylphenoxy]ethyl 2-methylprop-2-enoate?

The InChIKey is OOANLQZMBVHILS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30O7S2/c1-21(2)29(31)36-18-17-35-25-9-15-28(16-10-25)39(33,34)27-13-7-24(8-14-27)23-5-11-26(12-6-23)38-20-19-37-30(32)22(3)4/h5-16H,1,3,17-20H2,2,4H3.

What are the key properties of 2-[4-[4-[4-[2-(2-methylprop-2-enoyloxy)ethylsulfanyl]phenyl]phenyl]sulfonylphenoxy]ethyl 2-methylprop-2-enoate?

2-[4-[4-[4-[2-(2-methylprop-2-enoyloxy)ethylsulfanyl]phenyl]phenyl]sulfonylphenoxy]ethyl 2-methylprop-2-enoate has a molecular weight of 566.70 g/mol, XLogP of 5.90, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[4-[2-(2-methylprop-2-enoyloxy)ethylsulfanyl]phenyl]phenyl]sulfonylphenoxy]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 66808695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).