bis((2-methyl-4-prop-2-enoylsulfanylphenyl) 4-(2-methylprop-2-enoylsulfanyl)benzoate);bis((3-methyl-4-prop-2-enoylsulfanylphenyl) 4-(2-methylprop-2-enoylsulfanyl)benzoate);(4-prop-2-enoylsulfanylphenyl) 3-methyl-4-(2-methylprop-2-enoylsulfanyl)benzoate;(4-prop-2-enoylsulfanylphenyl) 4-(2-methylprop-2-enoylsulfanyl)-2-(trifluoromethyl)benzoate

C126H105F3O24S12 — CID 159281950

About bis((2-methyl-4-prop-2-enoylsulfanylphenyl) 4-(2-methylprop-2-enoylsulfanyl)benzoate);bis((3-methyl-4-prop-2-enoylsulfanylphenyl) 4-(2-methylprop-2-enoylsulfanyl)benzoate);(4-prop-2-enoylsulfanylphenyl) 3-methyl-4-(2-methylprop-2-enoylsulfanyl)benzoate;(4-prop-2-enoylsulfanylphenyl) 4-(2-methylprop-2-enoylsulfanyl)-2-(trifluoromethyl)benzoate

bis((2-methyl-4-prop-2-enoylsulfanylphenyl) 4-(2-methylprop-2-enoylsulfanyl)benzoate);bis((3-methyl-4-prop-2-enoylsulfanylphenyl) 4-(2-methylprop-2-enoylsulfanyl)benzoate);(4-prop-2-enoylsulfanylphenyl) 3-methyl-4-(2-methylprop-2-enoylsulfanyl)benzoate;(4-prop-2-enoylsulfanylphenyl) 4-(2-methylprop-2-enoylsulfanyl)-2-(trifluoromethyl)benzoate (PubChem CID 159281950) has the molecular formula C126H105F3O24S12 and a molecular weight of 2445.00 g/mol. Its IUPAC name is bis((2-methyl-4-prop-2-enoylsulfanylphenyl) 4-(2-methylprop-2-enoylsulfanyl)benzoate);bis((3-methyl-4-prop-2-enoylsulfanylphenyl) 4-(2-methylprop-2-enoylsulfanyl)benzoate);(4-prop-2-enoylsulfanylphenyl) 3-methyl-4-(2-methylprop-2-enoylsulfanyl)benzoate;(4-prop-2-enoylsulfanylphenyl) 4-(2-methylprop-2-enoylsulfanyl)-2-(trifluoromethyl)benzoate.

Molecular Properties

• Compound Name: bis((2-methyl-4-prop-2-enoylsulfanylphenyl) 4-(2-methylprop-2-enoylsulfanyl)benzoate);bis((3-methyl-4-prop-2-enoylsulfanylphenyl) 4-(2-methylprop-2-enoylsulfanyl)benzoate);(4-prop-2-enoylsulfanylphenyl) 3-methyl-4-(2-methylprop-2-enoylsulfanyl)benzoate;(4-prop-2-enoylsulfanylphenyl) 4-(2-methylprop-2-enoylsulfanyl)-2-(trifluoromethyl)benzoate
• PubChem CID: 159281950
• Molecular Formula: C126H105F3O24S12
• Molecular Weight: 2445.00 g/mol
• Exact Mass: 2442.36
• IUPAC Name: bis((2-methyl-4-prop-2-enoylsulfanylphenyl) 4-(2-methylprop-2-enoylsulfanyl)benzoate);bis((3-methyl-4-prop-2-enoylsulfanylphenyl) 4-(2-methylprop-2-enoylsulfanyl)benzoate);(4-prop-2-enoylsulfanylphenyl) 3-methyl-4-(2-methylprop-2-enoylsulfanyl)benzoate;(4-prop-2-enoylsulfanylphenyl) 4-(2-methylprop-2-enoylsulfanyl)-2-(trifluoromethyl)benzoate
• SMILES: C=CC(=O)Sc1ccc(OC(=O)c2ccc(SC(=O)C(=C)C)c(C)c2)cc1.C=CC(=O)Sc1ccc(OC(=O)c2ccc(SC(=O)C(=C)C)cc2)c(C)c1.C=CC(=O)Sc1ccc(OC(=O)c2ccc(SC(=O)C(=C)C)cc2)c(C)c1.C=CC(=O)Sc1ccc(OC(=O)c2ccc(SC(=O)C(=C)C)cc2)cc1C.C=CC(=O)Sc1ccc(OC(=O)c2ccc(SC(=O)C(=C)C)cc2)cc1C.C=CC(=O)Sc1ccc(OC(=O)c2ccc(SC(=O)C(=C)C)cc2C(F)(F)F)cc1
• InChI: InChI=1S/C21H15F3O4S2.5C21H18O4S2/c1-4-18(25)29-14-7-5-13(6-8-14)28-19(26)16-10-9-15(30-20(27)12(2)3)11-17(16)21(22,23)24;1-5-19(22)26-17-9-7-16(8-10-17)25-20(23)15-6-11-18(14(4)12-15)27-21(24)13(2)3;2*1-5-19(22)27-18-11-8-16(12-14(18)4)25-20(23)15-6-9-17(10-7-15)26-21(24)13(2)3;2*1-5-19(22)26-17-10-11-18(14(4)12-17)25-20(23)15-6-8-16(9-7-15)27-21(24)13(2)3/h4-11H,1-2H2,3H3;5*5-12H,1-2H2,3-4H3
• InChIKey: KZAJHPQIZNHJDI-UHFFFAOYSA-N
• XLogP: 31.99
• TPSA: 362.64 Ų
• H-Bond Acceptors: 36
• Rotatable Bonds: 36
• Heavy Atoms: 165
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2445.00
LogP ≤ 5	31.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis((2-methyl-4-prop-2-enoylsulfanylphenyl) 4-(2-methylprop-2-enoylsulfanyl)benzoate);bis((3-methyl-4-prop-2-enoylsulfanylphenyl) 4-(2-methylprop-2-enoylsulfanyl)benzoate);(4-prop-2-enoylsulfanylphenyl) 3-methyl-4-(2-methylprop-2-enoylsulfanyl)benzoate;(4-prop-2-enoylsulfanylphenyl) 4-(2-methylprop-2-enoylsulfanyl)-2-(trifluoromethyl)benzoate?

The IUPAC name of bis((2-methyl-4-prop-2-enoylsulfanylphenyl) 4-(2-methylprop-2-enoylsulfanyl)benzoate);bis((3-methyl-4-prop-2-enoylsulfanylphenyl) 4-(2-methylprop-2-enoylsulfanyl)benzoate);(4-prop-2-enoylsulfanylphenyl) 3-methyl-4-(2-methylprop-2-enoylsulfanyl)benzoate;(4-prop-2-enoylsulfanylphenyl) 4-(2-methylprop-2-enoylsulfanyl)-2-(trifluoromethyl)benzoate (CID 159281950) is bis((2-methyl-4-prop-2-enoylsulfanylphenyl) 4-(2-methylprop-2-enoylsulfanyl)benzoate);bis((3-methyl-4-prop-2-enoylsulfanylphenyl) 4-(2-methylprop-2-enoylsulfanyl)benzoate);(4-prop-2-enoylsulfanylphenyl) 3-methyl-4-(2-methylprop-2-enoylsulfanyl)benzoate;(4-prop-2-enoylsulfanylphenyl) 4-(2-methylprop-2-enoylsulfanyl)-2-(trifluoromethyl)benzoate.

What is the SMILES notation for bis((2-methyl-4-prop-2-enoylsulfanylphenyl) 4-(2-methylprop-2-enoylsulfanyl)benzoate);bis((3-methyl-4-prop-2-enoylsulfanylphenyl) 4-(2-methylprop-2-enoylsulfanyl)benzoate);(4-prop-2-enoylsulfanylphenyl) 3-methyl-4-(2-methylprop-2-enoylsulfanyl)benzoate;(4-prop-2-enoylsulfanylphenyl) 4-(2-methylprop-2-enoylsulfanyl)-2-(trifluoromethyl)benzoate?

The canonical SMILES for bis((2-methyl-4-prop-2-enoylsulfanylphenyl) 4-(2-methylprop-2-enoylsulfanyl)benzoate);bis((3-methyl-4-prop-2-enoylsulfanylphenyl) 4-(2-methylprop-2-enoylsulfanyl)benzoate);(4-prop-2-enoylsulfanylphenyl) 3-methyl-4-(2-methylprop-2-enoylsulfanyl)benzoate;(4-prop-2-enoylsulfanylphenyl) 4-(2-methylprop-2-enoylsulfanyl)-2-(trifluoromethyl)benzoate is C=CC(=O)Sc1ccc(OC(=O)c2ccc(SC(=O)C(=C)C)c(C)c2)cc1.C=CC(=O)Sc1ccc(OC(=O)c2ccc(SC(=O)C(=C)C)cc2)c(C)c1.C=CC(=O)Sc1ccc(OC(=O)c2ccc(SC(=O)C(=C)C)cc2)c(C)c1.C=CC(=O)Sc1ccc(OC(=O)c2ccc(SC(=O)C(=C)C)cc2)cc1C.C=CC(=O)Sc1ccc(OC(=O)c2ccc(SC(=O)C(=C)C)cc2)cc1C.C=CC(=O)Sc1ccc(OC(=O)c2ccc(SC(=O)C(=C)C)cc2C(F)(F)F)cc1.

What is the InChIKey of bis((2-methyl-4-prop-2-enoylsulfanylphenyl) 4-(2-methylprop-2-enoylsulfanyl)benzoate);bis((3-methyl-4-prop-2-enoylsulfanylphenyl) 4-(2-methylprop-2-enoylsulfanyl)benzoate);(4-prop-2-enoylsulfanylphenyl) 3-methyl-4-(2-methylprop-2-enoylsulfanyl)benzoate;(4-prop-2-enoylsulfanylphenyl) 4-(2-methylprop-2-enoylsulfanyl)-2-(trifluoromethyl)benzoate?

The InChIKey is KZAJHPQIZNHJDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3O4S2.5C21H18O4S2/c1-4-18(25)29-14-7-5-13(6-8-14)28-19(26)16-10-9-15(30-20(27)12(2)3)11-17(16)21(22,23)24;1-5-19(22)26-17-9-7-16(8-10-17)25-20(23)15-6-11-18(14(4)12-15)27-21(24)13(2)3;2*1-5-19(22)27-18-11-8-16(12-14(18)4)25-20(23)15-6-9-17(10-7-15)26-21(24)13(2)3;2*1-5-19(22)26-17-10-11-18(14(4)12-17)25-20(23)15-6-8-16(9-7-15)27-21(24)13(2)3/h4-11H,1-2H2,3H3;5*5-12H,1-2H2,3-4H3.

What are the key properties of bis((2-methyl-4-prop-2-enoylsulfanylphenyl) 4-(2-methylprop-2-enoylsulfanyl)benzoate);bis((3-methyl-4-prop-2-enoylsulfanylphenyl) 4-(2-methylprop-2-enoylsulfanyl)benzoate);(4-prop-2-enoylsulfanylphenyl) 3-methyl-4-(2-methylprop-2-enoylsulfanyl)benzoate;(4-prop-2-enoylsulfanylphenyl) 4-(2-methylprop-2-enoylsulfanyl)-2-(trifluoromethyl)benzoate?

bis((2-methyl-4-prop-2-enoylsulfanylphenyl) 4-(2-methylprop-2-enoylsulfanyl)benzoate);bis((3-methyl-4-prop-2-enoylsulfanylphenyl) 4-(2-methylprop-2-enoylsulfanyl)benzoate);(4-prop-2-enoylsulfanylphenyl) 3-methyl-4-(2-methylprop-2-enoylsulfanyl)benzoate;(4-prop-2-enoylsulfanylphenyl) 4-(2-methylprop-2-enoylsulfanyl)-2-(trifluoromethyl)benzoate has a molecular weight of 2445.00 g/mol, XLogP of 31.99, 36 rotatable bonds, 0 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for bis((2-methyl-4-prop-2-enoylsulfanylphenyl) 4-(2-methylprop-2-enoylsulfanyl)benzoate);bis((3-methyl-4-prop-2-enoylsulfanylphenyl) 4-(2-methylprop-2-enoylsulfanyl)benzoate);(4-prop-2-enoylsulfanylphenyl) 3-methyl-4-(2-methylprop-2-enoylsulfanyl)benzoate;(4-prop-2-enoylsulfanylphenyl) 4-(2-methylprop-2-enoylsulfanyl)-2-(trifluoromethyl)benzoate is sourced from PubChem (CID 159281950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).