bis([2-methyl-4-(2-methylprop-2-enoylsulfanyl)phenyl] 4-prop-2-enoylsulfanylbenzoate);[3-methyl-4-(2-methylprop-2-enoylsulfanyl)phenyl] 4-prop-2-enoylsulfanylbenzoate;[4-(2-methylprop-2-enoylsulfanyl)phenyl] 2-methyl-4-prop-2-enoylsulfanylbenzoate;[4-(2-methylprop-2-enoylsulfanyl)phenyl] 3-methyl-4-prop-2-enoylsulfanylbenzoate;[4-(2-methylprop-2-enoylsulfanyl)phenyl] 4-prop-2-enoylsulfanyl-2-(trifluoromethyl)benzoate

C126H105F3O24S12 — CID 159366459

IUPACbis([2-methyl-4-(2-methylprop-2-enoylsulfanyl)phenyl] 4-prop-2-enoylsulfanylbenzoate);[3-methyl-4-(2-methylprop-2-enoylsulfanyl)phenyl] 4-prop-2-enoylsulfanylbenzoate;[4-(2-methylprop-2-enoylsulfanyl)phenyl] 2-methyl-4-prop-2-enoylsulfanylbenzoate;[4-(2-methylprop-2-enoylsulfanyl)phenyl] 3-methyl-4-prop-2-enoylsulfanylbenzoate;[4-(2-methylprop-2-enoylsulfanyl)phenyl] 4-prop-2-enoylsulfanyl-2-(trifluoromethyl)benzoate
SMILESC=CC(=O)Sc1ccc(C(=O)Oc2ccc(SC(=O)C(=C)C)c(C)c2)cc1.C=CC(=O)Sc1ccc(C(=O)Oc2ccc(SC(=O)C(=C)C)cc2)c(C(F)(F)F)c1.C=CC(=O)Sc1ccc(C(=O)Oc2ccc(SC(=O)C(=C)C)cc2)c(C)c1.C=CC(=O)Sc1ccc(C(=O)Oc2ccc(SC(=O)C(=C)C)cc2)cc1C.C=CC(=O)Sc1ccc(C(=O)Oc2ccc(SC(=O)C(=C)C)cc2C)cc1.C=CC(=O)Sc1ccc(C(=O)Oc2ccc(SC(=O)C(=C)C)cc2C)cc1
InChIInChI=1S/C21H15F3O4S2.5C21H18O4S2/c1-4-18(25)29-15-9-10-16(17(11-15)21(22,23)24)19(26)28-13-5-7-14(8-6-13)30-20(27)12(2)3;1-5-19(22)27-18-11-6-15(12-14(18)4)20(23)25-16-7-9-17(10-8-16)26-21(24)13(2)3;1-5-19(22)26-17-9-6-15(7-10-17)20(23)25-16-8-11-18(14(4)12-16)27-21(24)13(2)3;1-5-19(22)26-17-10-11-18(14(4)12-17)20(23)25-15-6-8-16(9-7-15)27-21(24)13(2)3;2*1-5-19(22)26-16-8-6-15(7-9-16)20(23)25-18-11-10-17(12-14(18)4)27-21(24)13(2)3/h4-11H,1-2H2,3H3;5*5-12H,1-2H2,3-4H3
InChIKeyLJEPCFAHASEJON-UHFFFAOYSA-N
MW2445.00 g/mol
LogP31.99
Rot. Bonds36

About bis([2-methyl-4-(2-methylprop-2-enoylsulfanyl)phenyl] 4-prop-2-enoylsulfanylbenzoate);[3-methyl-4-(2-methylprop-2-enoylsulfanyl)phenyl] 4-prop-2-enoylsulfanylbenzoate;[4-(2-methylprop-2-enoylsulfanyl)phenyl] 2-methyl-4-prop-2-enoylsulfanylbenzoate;[4-(2-methylprop-2-enoylsulfanyl)phenyl] 3-methyl-4-prop-2-enoylsulfanylbenzoate;[4-(2-methylprop-2-enoylsulfanyl)phenyl] 4-prop-2-enoylsulfanyl-2-(trifluoromethyl)benzoate

bis([2-methyl-4-(2-methylprop-2-enoylsulfanyl)phenyl] 4-prop-2-enoylsulfanylbenzoate);[3-methyl-4-(2-methylprop-2-enoylsulfanyl)phenyl] 4-prop-2-enoylsulfanylbenzoate;[4-(2-methylprop-2-enoylsulfanyl)phenyl] 2-methyl-4-prop-2-enoylsulfanylbenzoate;[4-(2-methylprop-2-enoylsulfanyl)phenyl] 3-methyl-4-prop-2-enoylsulfanylbenzoate;[4-(2-methylprop-2-enoylsulfanyl)phenyl] 4-prop-2-enoylsulfanyl-2-(trifluoromethyl)benzoate (PubChem CID 159366459) has the molecular formula C126H105F3O24S12 and a molecular weight of 2445.00 g/mol. Its IUPAC name is bis([2-methyl-4-(2-methylprop-2-enoylsulfanyl)phenyl] 4-prop-2-enoylsulfanylbenzoate);[3-methyl-4-(2-methylprop-2-enoylsulfanyl)phenyl] 4-prop-2-enoylsulfanylbenzoate;[4-(2-methylprop-2-enoylsulfanyl)phenyl] 2-methyl-4-prop-2-enoylsulfanylbenzoate;[4-(2-methylprop-2-enoylsulfanyl)phenyl] 3-methyl-4-prop-2-enoylsulfanylbenzoate;[4-(2-methylprop-2-enoylsulfanyl)phenyl] 4-prop-2-enoylsulfanyl-2-(trifluoromethyl)benzoate.

Molecular Properties

Compound Namebis([2-methyl-4-(2-methylprop-2-enoylsulfanyl)phenyl] 4-prop-2-enoylsulfanylbenzoate);[3-methyl-4-(2-methylprop-2-enoylsulfanyl)phenyl] 4-prop-2-enoylsulfanylbenzoate;[4-(2-methylprop-2-enoylsulfanyl)phenyl] 2-methyl-4-prop-2-enoylsulfanylbenzoate;[4-(2-methylprop-2-enoylsulfanyl)phenyl] 3-methyl-4-prop-2-enoylsulfanylbenzoate;[4-(2-methylprop-2-enoylsulfanyl)phenyl] 4-prop-2-enoylsulfanyl-2-(trifluoromethyl)benzoate
PubChem CID159366459
Molecular FormulaC126H105F3O24S12
Molecular Weight2445.00 g/mol
Exact Mass2442.36
IUPAC Namebis([2-methyl-4-(2-methylprop-2-enoylsulfanyl)phenyl] 4-prop-2-enoylsulfanylbenzoate);[3-methyl-4-(2-methylprop-2-enoylsulfanyl)phenyl] 4-prop-2-enoylsulfanylbenzoate;[4-(2-methylprop-2-enoylsulfanyl)phenyl] 2-methyl-4-prop-2-enoylsulfanylbenzoate;[4-(2-methylprop-2-enoylsulfanyl)phenyl] 3-methyl-4-prop-2-enoylsulfanylbenzoate;[4-(2-methylprop-2-enoylsulfanyl)phenyl] 4-prop-2-enoylsulfanyl-2-(trifluoromethyl)benzoate
SMILESC=CC(=O)Sc1ccc(C(=O)Oc2ccc(SC(=O)C(=C)C)c(C)c2)cc1.C=CC(=O)Sc1ccc(C(=O)Oc2ccc(SC(=O)C(=C)C)cc2)c(C(F)(F)F)c1.C=CC(=O)Sc1ccc(C(=O)Oc2ccc(SC(=O)C(=C)C)cc2)c(C)c1.C=CC(=O)Sc1ccc(C(=O)Oc2ccc(SC(=O)C(=C)C)cc2)cc1C.C=CC(=O)Sc1ccc(C(=O)Oc2ccc(SC(=O)C(=C)C)cc2C)cc1.C=CC(=O)Sc1ccc(C(=O)Oc2ccc(SC(=O)C(=C)C)cc2C)cc1
InChIInChI=1S/C21H15F3O4S2.5C21H18O4S2/c1-4-18(25)29-15-9-10-16(17(11-15)21(22,23)24)19(26)28-13-5-7-14(8-6-13)30-20(27)12(2)3;1-5-19(22)27-18-11-6-15(12-14(18)4)20(23)25-16-7-9-17(10-8-16)26-21(24)13(2)3;1-5-19(22)26-17-9-6-15(7-10-17)20(23)25-16-8-11-18(14(4)12-16)27-21(24)13(2)3;1-5-19(22)26-17-10-11-18(14(4)12-17)20(23)25-15-6-8-16(9-7-15)27-21(24)13(2)3;2*1-5-19(22)26-16-8-6-15(7-9-16)20(23)25-18-11-10-17(12-14(18)4)27-21(24)13(2)3/h4-11H,1-2H2,3H3;5*5-12H,1-2H2,3-4H3
InChIKeyLJEPCFAHASEJON-UHFFFAOYSA-N
XLogP31.99
TPSA362.64 Ų
H-Bond Donors
H-Bond Acceptors36
Rotatable Bonds36
Heavy Atoms165
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002445.00
LogP ≤ 531.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1036

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'}

Analyze bis([2-methyl-4-(2-methylprop-2-enoylsulfanyl)phenyl] 4-prop-2-enoylsulfanylbenzoate);[3-methyl-4-(2-methylprop-2-enoylsulfanyl)phenyl] 4-prop-2-enoylsulfanylbenzoate;[4-(2-methylprop-2-enoylsulfanyl)phenyl] 2-methyl-4-prop-2-enoylsulfanylbenzoate;[4-(2-methylprop-2-enoylsulfanyl)phenyl] 3-methyl-4-prop-2-enoylsulfanylbenzoate;[4-(2-methylprop-2-enoylsulfanyl)phenyl] 4-prop-2-enoylsulfanyl-2-(trifluoromethyl)benzoate with MolForge

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Launch Full Analysis

Related Compounds

[2-Methoxycarbonyl-4-[(2-methylpropan-2-yl)oxy]naphthalen-1-yl]-diphenylsulfanium;trifluoromethanesulfonate
CID 18688734
[2,6-Difluoro-4-[4-[5-(4-hexylphenyl)sulfanyl-9,10-dioxoanthracen-1-yl]sulfanylphenyl]phenyl] butanoate
CID 57654725
[2,6-Difluoro-4-[4-(4-hydroxy-9,10-dioxoanthracen-1-yl)sulfanylphenyl]phenyl] 4-pentylcyclohexane-1-carboxylate
CID 59342724
2-(2-Ethoxyphenyl)-4-[3-(2-ethoxyphenyl)-4-formyl-2-(trifluoromethyl)phenyl]sulfanyl-3-(trifluoromethyl)benzaldehyde
CID 87955836
[[5-[4-[5-Methoxy-2-[2-(trifluoromethyl)phenyl]sulfanylphenyl]phenyl]sulfanyl-2-methylphenyl]-phenylmethylidene]oxidanium hexafluorophosphate
CID 139989836
[[2-[4-[5-Methoxy-2-[2-(trifluoromethyl)phenyl]sulfanylphenyl]phenyl]sulfanyl-6-methylphenyl]-phenylmethylidene]oxidanium hexafluorophosphate
CID 139989944
[3,5-Dimethyl-4-(trifluoromethylsulfonyloxy)phenyl]-diphenylsulfanium;[4-[3-(4-diphenylsulfonio-2,6-dimethylphenoxy)carbonylbenzoyl]oxy-3,5-dimethylphenyl]-diphenylsulfanium;[4-[4-(4-diphenylsulfonio-2,6-dimethylphenoxy)carbonylbenzoyl]oxy-3,5-dimethylphenyl]-diphenylsulfanium;tributylsulfanium
CID 157186420
4-(4-Butoxy-3,5-dimethylphenyl)-1,4-oxathian-4-ium;4-(4-butoxynaphthalen-1-yl)-1,4-oxathian-4-ium;4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;4-[4-(cyclohexylmethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-phenylbutan-1-one;4-[4-(2-methoxyethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;1-naphthalen-2-yl-2-(1,4-oxathian-4-ium-4-yl)ethanone;2-(1,4-oxathian-4-ium-4-yl)-1-phenylethanone;4-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium
CID 157260055
[4-(4-Tert-butylbenzoyl)oxyphenyl]-diphenylsulfanium;[4-(2,4-difluorobenzoyl)oxyphenyl]-diphenylsulfanium;[4-(3,5-difluorobenzoyl)oxyphenyl]-diphenylsulfanium;diphenyl-[4-(4-propan-2-ylbenzoyl)oxyphenyl]sulfanium;diphenyl-[4-[4-(trifluoromethyl)benzoyl]oxyphenyl]sulfanium;[4-(4-fluorobenzoyl)oxyphenyl]-diphenylsulfanium;[4-(4-methylbenzoyl)oxyphenyl]-diphenylsulfanium;[4-(2,3,4,5,6-pentafluorobenzoyl)oxyphenyl]-diphenylsulfanium
CID 157331384
1-(Benzenesulfonylsulfonyl)-4-butan-2-ylbenzene;[4-(4-butan-2-ylbenzoyl)oxyphenyl]-phenyliodanium;[4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium;[4-(4-methoxyphenyl)sulfonylsulfonylphenyl] 2,2-dimethylbutanoate;1-methyl-3,5-bis(trifluoromethyl)benzene;2-methyl-1,3,5-tri(propan-2-yl)benzene
CID 157386586
CID 157447152
CID 157447152
2-(Adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;4-tert-butylbenzoate;(4-tert-butylphenyl)-diphenylsulfanium;5-methyl-2-propan-2-yl-4-(2,4,6-tricyclohexylphenyl)sulfonyloxybenzenesulfonate;10-phenylphenoxathiin-10-ium;tris(triphenylsulfanium);bis(2,4,6-tri(propan-2-yl)benzenesulfonate)
CID 157550170

Frequently Asked Questions

What is the IUPAC name of bis([2-methyl-4-(2-methylprop-2-enoylsulfanyl)phenyl] 4-prop-2-enoylsulfanylbenzoate);[3-methyl-4-(2-methylprop-2-enoylsulfanyl)phenyl] 4-prop-2-enoylsulfanylbenzoate;[4-(2-methylprop-2-enoylsulfanyl)phenyl] 2-methyl-4-prop-2-enoylsulfanylbenzoate;[4-(2-methylprop-2-enoylsulfanyl)phenyl] 3-methyl-4-prop-2-enoylsulfanylbenzoate;[4-(2-methylprop-2-enoylsulfanyl)phenyl] 4-prop-2-enoylsulfanyl-2-(trifluoromethyl)benzoate?
The IUPAC name of bis([2-methyl-4-(2-methylprop-2-enoylsulfanyl)phenyl] 4-prop-2-enoylsulfanylbenzoate);[3-methyl-4-(2-methylprop-2-enoylsulfanyl)phenyl] 4-prop-2-enoylsulfanylbenzoate;[4-(2-methylprop-2-enoylsulfanyl)phenyl] 2-methyl-4-prop-2-enoylsulfanylbenzoate;[4-(2-methylprop-2-enoylsulfanyl)phenyl] 3-methyl-4-prop-2-enoylsulfanylbenzoate;[4-(2-methylprop-2-enoylsulfanyl)phenyl] 4-prop-2-enoylsulfanyl-2-(trifluoromethyl)benzoate (CID 159366459) is bis([2-methyl-4-(2-methylprop-2-enoylsulfanyl)phenyl] 4-prop-2-enoylsulfanylbenzoate);[3-methyl-4-(2-methylprop-2-enoylsulfanyl)phenyl] 4-prop-2-enoylsulfanylbenzoate;[4-(2-methylprop-2-enoylsulfanyl)phenyl] 2-methyl-4-prop-2-enoylsulfanylbenzoate;[4-(2-methylprop-2-enoylsulfanyl)phenyl] 3-methyl-4-prop-2-enoylsulfanylbenzoate;[4-(2-methylprop-2-enoylsulfanyl)phenyl] 4-prop-2-enoylsulfanyl-2-(trifluoromethyl)benzoate.
What is the SMILES notation for bis([2-methyl-4-(2-methylprop-2-enoylsulfanyl)phenyl] 4-prop-2-enoylsulfanylbenzoate);[3-methyl-4-(2-methylprop-2-enoylsulfanyl)phenyl] 4-prop-2-enoylsulfanylbenzoate;[4-(2-methylprop-2-enoylsulfanyl)phenyl] 2-methyl-4-prop-2-enoylsulfanylbenzoate;[4-(2-methylprop-2-enoylsulfanyl)phenyl] 3-methyl-4-prop-2-enoylsulfanylbenzoate;[4-(2-methylprop-2-enoylsulfanyl)phenyl] 4-prop-2-enoylsulfanyl-2-(trifluoromethyl)benzoate?
The canonical SMILES for bis([2-methyl-4-(2-methylprop-2-enoylsulfanyl)phenyl] 4-prop-2-enoylsulfanylbenzoate);[3-methyl-4-(2-methylprop-2-enoylsulfanyl)phenyl] 4-prop-2-enoylsulfanylbenzoate;[4-(2-methylprop-2-enoylsulfanyl)phenyl] 2-methyl-4-prop-2-enoylsulfanylbenzoate;[4-(2-methylprop-2-enoylsulfanyl)phenyl] 3-methyl-4-prop-2-enoylsulfanylbenzoate;[4-(2-methylprop-2-enoylsulfanyl)phenyl] 4-prop-2-enoylsulfanyl-2-(trifluoromethyl)benzoate is C=CC(=O)Sc1ccc(C(=O)Oc2ccc(SC(=O)C(=C)C)c(C)c2)cc1.C=CC(=O)Sc1ccc(C(=O)Oc2ccc(SC(=O)C(=C)C)cc2)c(C(F)(F)F)c1.C=CC(=O)Sc1ccc(C(=O)Oc2ccc(SC(=O)C(=C)C)cc2)c(C)c1.C=CC(=O)Sc1ccc(C(=O)Oc2ccc(SC(=O)C(=C)C)cc2)cc1C.C=CC(=O)Sc1ccc(C(=O)Oc2ccc(SC(=O)C(=C)C)cc2C)cc1.C=CC(=O)Sc1ccc(C(=O)Oc2ccc(SC(=O)C(=C)C)cc2C)cc1.
What is the InChIKey of bis([2-methyl-4-(2-methylprop-2-enoylsulfanyl)phenyl] 4-prop-2-enoylsulfanylbenzoate);[3-methyl-4-(2-methylprop-2-enoylsulfanyl)phenyl] 4-prop-2-enoylsulfanylbenzoate;[4-(2-methylprop-2-enoylsulfanyl)phenyl] 2-methyl-4-prop-2-enoylsulfanylbenzoate;[4-(2-methylprop-2-enoylsulfanyl)phenyl] 3-methyl-4-prop-2-enoylsulfanylbenzoate;[4-(2-methylprop-2-enoylsulfanyl)phenyl] 4-prop-2-enoylsulfanyl-2-(trifluoromethyl)benzoate?
The InChIKey is LJEPCFAHASEJON-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3O4S2.5C21H18O4S2/c1-4-18(25)29-15-9-10-16(17(11-15)21(22,23)24)19(26)28-13-5-7-14(8-6-13)30-20(27)12(2)3;1-5-19(22)27-18-11-6-15(12-14(18)4)20(23)25-16-7-9-17(10-8-16)26-21(24)13(2)3;1-5-19(22)26-17-9-6-15(7-10-17)20(23)25-16-8-11-18(14(4)12-16)27-21(24)13(2)3;1-5-19(22)26-17-10-11-18(14(4)12-17)20(23)25-15-6-8-16(9-7-15)27-21(24)13(2)3;2*1-5-19(22)26-16-8-6-15(7-9-16)20(23)25-18-11-10-17(12-14(18)4)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-(2-methylprop-2-enoylsulfanyl)phenyl] 4-prop-2-enoylsulfanylbenzoate);[3-methyl-4-(2-methylprop-2-enoylsulfanyl)phenyl] 4-prop-2-enoylsulfanylbenzoate;[4-(2-methylprop-2-enoylsulfanyl)phenyl] 2-methyl-4-prop-2-enoylsulfanylbenzoate;[4-(2-methylprop-2-enoylsulfanyl)phenyl] 3-methyl-4-prop-2-enoylsulfanylbenzoate;[4-(2-methylprop-2-enoylsulfanyl)phenyl] 4-prop-2-enoylsulfanyl-2-(trifluoromethyl)benzoate?
bis([2-methyl-4-(2-methylprop-2-enoylsulfanyl)phenyl] 4-prop-2-enoylsulfanylbenzoate);[3-methyl-4-(2-methylprop-2-enoylsulfanyl)phenyl] 4-prop-2-enoylsulfanylbenzoate;[4-(2-methylprop-2-enoylsulfanyl)phenyl] 2-methyl-4-prop-2-enoylsulfanylbenzoate;[4-(2-methylprop-2-enoylsulfanyl)phenyl] 3-methyl-4-prop-2-enoylsulfanylbenzoate;[4-(2-methylprop-2-enoylsulfanyl)phenyl] 4-prop-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-(2-methylprop-2-enoylsulfanyl)phenyl] 4-prop-2-enoylsulfanylbenzoate);[3-methyl-4-(2-methylprop-2-enoylsulfanyl)phenyl] 4-prop-2-enoylsulfanylbenzoate;[4-(2-methylprop-2-enoylsulfanyl)phenyl] 2-methyl-4-prop-2-enoylsulfanylbenzoate;[4-(2-methylprop-2-enoylsulfanyl)phenyl] 3-methyl-4-prop-2-enoylsulfanylbenzoate;[4-(2-methylprop-2-enoylsulfanyl)phenyl] 4-prop-2-enoylsulfanyl-2-(trifluoromethyl)benzoate is sourced from PubChem (CID 159366459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).