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

C119H90F4O24S12 — CID 158733131

IUPAC(2-methyl-4-prop-2-enoylsulfanylphenyl) 4-prop-2-enoylsulfanylbenzoate;bis((3-methyl-4-prop-2-enoylsulfanylphenyl) 4-prop-2-enoylsulfanylbenzoate);(4-prop-2-enoylsulfanylphenyl) 3-fluoro-4-prop-2-enoylsulfanylbenzoate;(4-prop-2-enoylsulfanylphenyl) 3-methyl-4-prop-2-enoylsulfanylbenzoate;(4-prop-2-enoylsulfanylphenyl) 4-prop-2-enoylsulfanyl-2-(trifluoromethyl)benzoate
SMILESC=CC(=O)Sc1ccc(C(=O)Oc2ccc(SC(=O)C=C)c(C)c2)cc1.C=CC(=O)Sc1ccc(C(=O)Oc2ccc(SC(=O)C=C)c(C)c2)cc1.C=CC(=O)Sc1ccc(C(=O)Oc2ccc(SC(=O)C=C)cc2C)cc1.C=CC(=O)Sc1ccc(OC(=O)c2ccc(SC(=O)C=C)c(C)c2)cc1.C=CC(=O)Sc1ccc(OC(=O)c2ccc(SC(=O)C=C)c(F)c2)cc1.C=CC(=O)Sc1ccc(OC(=O)c2ccc(SC(=O)C=C)cc2C(F)(F)F)cc1
InChIInChI=1S/C20H13F3O4S2.4C20H16O4S2.C19H13FO4S2/c1-3-17(24)28-13-7-5-12(6-8-13)27-19(26)15-10-9-14(29-18(25)4-2)11-16(15)20(21,22)23;1-4-18(21)25-16-9-7-15(8-10-16)24-20(23)14-6-11-17(13(3)12-14)26-19(22)5-2;2*1-4-18(21)25-16-9-6-14(7-10-16)20(23)24-15-8-11-17(13(3)12-15)26-19(22)5-2;1-4-18(21)25-15-8-6-14(7-9-15)20(23)24-17-11-10-16(12-13(17)3)26-19(22)5-2;1-3-17(21)25-14-8-6-13(7-9-14)24-19(23)12-5-10-16(15(20)11-12)26-18(22)4-2/h3-11H,1-2H2;4*4-12H,1-2H2,3H3;3-11H,1-2H2
InChIKeyILIPLHYPPNXIII-UHFFFAOYSA-N
MW2364.80 g/mol
LogP29.48
Rot. Bonds36

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

(2-methyl-4-prop-2-enoylsulfanylphenyl) 4-prop-2-enoylsulfanylbenzoate;bis((3-methyl-4-prop-2-enoylsulfanylphenyl) 4-prop-2-enoylsulfanylbenzoate);(4-prop-2-enoylsulfanylphenyl) 3-fluoro-4-prop-2-enoylsulfanylbenzoate;(4-prop-2-enoylsulfanylphenyl) 3-methyl-4-prop-2-enoylsulfanylbenzoate;(4-prop-2-enoylsulfanylphenyl) 4-prop-2-enoylsulfanyl-2-(trifluoromethyl)benzoate (PubChem CID 158733131) has the molecular formula C119H90F4O24S12 and a molecular weight of 2364.80 g/mol. Its IUPAC name is (2-methyl-4-prop-2-enoylsulfanylphenyl) 4-prop-2-enoylsulfanylbenzoate;bis((3-methyl-4-prop-2-enoylsulfanylphenyl) 4-prop-2-enoylsulfanylbenzoate);(4-prop-2-enoylsulfanylphenyl) 3-fluoro-4-prop-2-enoylsulfanylbenzoate;(4-prop-2-enoylsulfanylphenyl) 3-methyl-4-prop-2-enoylsulfanylbenzoate;(4-prop-2-enoylsulfanylphenyl) 4-prop-2-enoylsulfanyl-2-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name(2-methyl-4-prop-2-enoylsulfanylphenyl) 4-prop-2-enoylsulfanylbenzoate;bis((3-methyl-4-prop-2-enoylsulfanylphenyl) 4-prop-2-enoylsulfanylbenzoate);(4-prop-2-enoylsulfanylphenyl) 3-fluoro-4-prop-2-enoylsulfanylbenzoate;(4-prop-2-enoylsulfanylphenyl) 3-methyl-4-prop-2-enoylsulfanylbenzoate;(4-prop-2-enoylsulfanylphenyl) 4-prop-2-enoylsulfanyl-2-(trifluoromethyl)benzoate
PubChem CID158733131
Molecular FormulaC119H90F4O24S12
Molecular Weight2364.80 g/mol
Exact Mass2362.24
IUPAC Name(2-methyl-4-prop-2-enoylsulfanylphenyl) 4-prop-2-enoylsulfanylbenzoate;bis((3-methyl-4-prop-2-enoylsulfanylphenyl) 4-prop-2-enoylsulfanylbenzoate);(4-prop-2-enoylsulfanylphenyl) 3-fluoro-4-prop-2-enoylsulfanylbenzoate;(4-prop-2-enoylsulfanylphenyl) 3-methyl-4-prop-2-enoylsulfanylbenzoate;(4-prop-2-enoylsulfanylphenyl) 4-prop-2-enoylsulfanyl-2-(trifluoromethyl)benzoate
SMILESC=CC(=O)Sc1ccc(C(=O)Oc2ccc(SC(=O)C=C)c(C)c2)cc1.C=CC(=O)Sc1ccc(C(=O)Oc2ccc(SC(=O)C=C)c(C)c2)cc1.C=CC(=O)Sc1ccc(C(=O)Oc2ccc(SC(=O)C=C)cc2C)cc1.C=CC(=O)Sc1ccc(OC(=O)c2ccc(SC(=O)C=C)c(C)c2)cc1.C=CC(=O)Sc1ccc(OC(=O)c2ccc(SC(=O)C=C)c(F)c2)cc1.C=CC(=O)Sc1ccc(OC(=O)c2ccc(SC(=O)C=C)cc2C(F)(F)F)cc1
InChIInChI=1S/C20H13F3O4S2.4C20H16O4S2.C19H13FO4S2/c1-3-17(24)28-13-7-5-12(6-8-13)27-19(26)15-10-9-14(29-18(25)4-2)11-16(15)20(21,22)23;1-4-18(21)25-16-9-7-15(8-10-16)24-20(23)14-6-11-17(13(3)12-14)26-19(22)5-2;2*1-4-18(21)25-16-9-6-14(7-10-16)20(23)24-15-8-11-17(13(3)12-15)26-19(22)5-2;1-4-18(21)25-15-8-6-14(7-9-15)20(23)24-17-11-10-16(12-13(17)3)26-19(22)5-2;1-3-17(21)25-14-8-6-13(7-9-14)24-19(23)12-5-10-16(15(20)11-12)26-18(22)4-2/h3-11H,1-2H2;4*4-12H,1-2H2,3H3;3-11H,1-2H2
InChIKeyILIPLHYPPNXIII-UHFFFAOYSA-N
XLogP29.48
TPSA362.64 Ų
H-Bond Donors
H-Bond Acceptors36
Rotatable Bonds36
Heavy Atoms159
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002364.80
LogP ≤ 529.48
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 (2-methyl-4-prop-2-enoylsulfanylphenyl) 4-prop-2-enoylsulfanylbenzoate;bis((3-methyl-4-prop-2-enoylsulfanylphenyl) 4-prop-2-enoylsulfanylbenzoate);(4-prop-2-enoylsulfanylphenyl) 3-fluoro-4-prop-2-enoylsulfanylbenzoate;(4-prop-2-enoylsulfanylphenyl) 3-methyl-4-prop-2-enoylsulfanylbenzoate;(4-prop-2-enoylsulfanylphenyl) 4-prop-2-enoylsulfanyl-2-(trifluoromethyl)benzoate with MolForge

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Related Compounds

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CID 57654725
[9,9-Bis[4-(4-fluorobenzoyl)oxyphenyl]fluoren-2-yl]-bis[4-(4-fluorobenzoyl)oxyphenyl]sulfanium
CID 58320906
[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
[4-Bis(3,5-dimethylphenyl)sulfoniophenoxy]sulfonyl-(trifluoromethylsulfonyl)azanide;[3-(4-diphenylsulfoniobenzoyl)oxy-1-adamantyl]methoxysulfonyl-(trifluoromethylsulfonyl)azanide;2-(4-diphenylsulfoniobenzoyl)oxyethoxysulfonyl-(trifluoromethylsulfonyl)azanide;(4-diphenylsulfonionaphthalen-1-yl)oxysulfonyl-(trifluoromethylsulfonyl)azanide;[3-(4-diphenylsulfoniophenoxy)-1-adamantyl]oxysulfonyl-(trifluoromethylsulfonyl)azanide;[1-(4-diphenylsulfoniophenoxy)-3-methylbutan-2-yl]oxysulfonyl-(trifluoromethylsulfonyl)azanide;[4-[naphthalen-2-yl(phenyl)sulfonio]phenoxy]sulfonyl-(trifluoromethylsulfonyl)azanide
CID 157077339
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

Frequently Asked Questions

What is the IUPAC name of (2-methyl-4-prop-2-enoylsulfanylphenyl) 4-prop-2-enoylsulfanylbenzoate;bis((3-methyl-4-prop-2-enoylsulfanylphenyl) 4-prop-2-enoylsulfanylbenzoate);(4-prop-2-enoylsulfanylphenyl) 3-fluoro-4-prop-2-enoylsulfanylbenzoate;(4-prop-2-enoylsulfanylphenyl) 3-methyl-4-prop-2-enoylsulfanylbenzoate;(4-prop-2-enoylsulfanylphenyl) 4-prop-2-enoylsulfanyl-2-(trifluoromethyl)benzoate?
The IUPAC name of (2-methyl-4-prop-2-enoylsulfanylphenyl) 4-prop-2-enoylsulfanylbenzoate;bis((3-methyl-4-prop-2-enoylsulfanylphenyl) 4-prop-2-enoylsulfanylbenzoate);(4-prop-2-enoylsulfanylphenyl) 3-fluoro-4-prop-2-enoylsulfanylbenzoate;(4-prop-2-enoylsulfanylphenyl) 3-methyl-4-prop-2-enoylsulfanylbenzoate;(4-prop-2-enoylsulfanylphenyl) 4-prop-2-enoylsulfanyl-2-(trifluoromethyl)benzoate (CID 158733131) is (2-methyl-4-prop-2-enoylsulfanylphenyl) 4-prop-2-enoylsulfanylbenzoate;bis((3-methyl-4-prop-2-enoylsulfanylphenyl) 4-prop-2-enoylsulfanylbenzoate);(4-prop-2-enoylsulfanylphenyl) 3-fluoro-4-prop-2-enoylsulfanylbenzoate;(4-prop-2-enoylsulfanylphenyl) 3-methyl-4-prop-2-enoylsulfanylbenzoate;(4-prop-2-enoylsulfanylphenyl) 4-prop-2-enoylsulfanyl-2-(trifluoromethyl)benzoate.
What is the SMILES notation for (2-methyl-4-prop-2-enoylsulfanylphenyl) 4-prop-2-enoylsulfanylbenzoate;bis((3-methyl-4-prop-2-enoylsulfanylphenyl) 4-prop-2-enoylsulfanylbenzoate);(4-prop-2-enoylsulfanylphenyl) 3-fluoro-4-prop-2-enoylsulfanylbenzoate;(4-prop-2-enoylsulfanylphenyl) 3-methyl-4-prop-2-enoylsulfanylbenzoate;(4-prop-2-enoylsulfanylphenyl) 4-prop-2-enoylsulfanyl-2-(trifluoromethyl)benzoate?
The canonical SMILES for (2-methyl-4-prop-2-enoylsulfanylphenyl) 4-prop-2-enoylsulfanylbenzoate;bis((3-methyl-4-prop-2-enoylsulfanylphenyl) 4-prop-2-enoylsulfanylbenzoate);(4-prop-2-enoylsulfanylphenyl) 3-fluoro-4-prop-2-enoylsulfanylbenzoate;(4-prop-2-enoylsulfanylphenyl) 3-methyl-4-prop-2-enoylsulfanylbenzoate;(4-prop-2-enoylsulfanylphenyl) 4-prop-2-enoylsulfanyl-2-(trifluoromethyl)benzoate is C=CC(=O)Sc1ccc(C(=O)Oc2ccc(SC(=O)C=C)c(C)c2)cc1.C=CC(=O)Sc1ccc(C(=O)Oc2ccc(SC(=O)C=C)c(C)c2)cc1.C=CC(=O)Sc1ccc(C(=O)Oc2ccc(SC(=O)C=C)cc2C)cc1.C=CC(=O)Sc1ccc(OC(=O)c2ccc(SC(=O)C=C)c(C)c2)cc1.C=CC(=O)Sc1ccc(OC(=O)c2ccc(SC(=O)C=C)c(F)c2)cc1.C=CC(=O)Sc1ccc(OC(=O)c2ccc(SC(=O)C=C)cc2C(F)(F)F)cc1.
What is the InChIKey of (2-methyl-4-prop-2-enoylsulfanylphenyl) 4-prop-2-enoylsulfanylbenzoate;bis((3-methyl-4-prop-2-enoylsulfanylphenyl) 4-prop-2-enoylsulfanylbenzoate);(4-prop-2-enoylsulfanylphenyl) 3-fluoro-4-prop-2-enoylsulfanylbenzoate;(4-prop-2-enoylsulfanylphenyl) 3-methyl-4-prop-2-enoylsulfanylbenzoate;(4-prop-2-enoylsulfanylphenyl) 4-prop-2-enoylsulfanyl-2-(trifluoromethyl)benzoate?
The InChIKey is ILIPLHYPPNXIII-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F3O4S2.4C20H16O4S2.C19H13FO4S2/c1-3-17(24)28-13-7-5-12(6-8-13)27-19(26)15-10-9-14(29-18(25)4-2)11-16(15)20(21,22)23;1-4-18(21)25-16-9-7-15(8-10-16)24-20(23)14-6-11-17(13(3)12-14)26-19(22)5-2;2*1-4-18(21)25-16-9-6-14(7-10-16)20(23)24-15-8-11-17(13(3)12-15)26-19(22)5-2;1-4-18(21)25-15-8-6-14(7-9-15)20(23)24-17-11-10-16(12-13(17)3)26-19(22)5-2;1-3-17(21)25-14-8-6-13(7-9-14)24-19(23)12-5-10-16(15(20)11-12)26-18(22)4-2/h3-11H,1-2H2;4*4-12H,1-2H2,3H3;3-11H,1-2H2.
What are the key properties of (2-methyl-4-prop-2-enoylsulfanylphenyl) 4-prop-2-enoylsulfanylbenzoate;bis((3-methyl-4-prop-2-enoylsulfanylphenyl) 4-prop-2-enoylsulfanylbenzoate);(4-prop-2-enoylsulfanylphenyl) 3-fluoro-4-prop-2-enoylsulfanylbenzoate;(4-prop-2-enoylsulfanylphenyl) 3-methyl-4-prop-2-enoylsulfanylbenzoate;(4-prop-2-enoylsulfanylphenyl) 4-prop-2-enoylsulfanyl-2-(trifluoromethyl)benzoate?
(2-methyl-4-prop-2-enoylsulfanylphenyl) 4-prop-2-enoylsulfanylbenzoate;bis((3-methyl-4-prop-2-enoylsulfanylphenyl) 4-prop-2-enoylsulfanylbenzoate);(4-prop-2-enoylsulfanylphenyl) 3-fluoro-4-prop-2-enoylsulfanylbenzoate;(4-prop-2-enoylsulfanylphenyl) 3-methyl-4-prop-2-enoylsulfanylbenzoate;(4-prop-2-enoylsulfanylphenyl) 4-prop-2-enoylsulfanyl-2-(trifluoromethyl)benzoate has a molecular weight of 2364.80 g/mol, XLogP of 29.48, 36 rotatable bonds, 0 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-4-prop-2-enoylsulfanylphenyl) 4-prop-2-enoylsulfanylbenzoate;bis((3-methyl-4-prop-2-enoylsulfanylphenyl) 4-prop-2-enoylsulfanylbenzoate);(4-prop-2-enoylsulfanylphenyl) 3-fluoro-4-prop-2-enoylsulfanylbenzoate;(4-prop-2-enoylsulfanylphenyl) 3-methyl-4-prop-2-enoylsulfanylbenzoate;(4-prop-2-enoylsulfanylphenyl) 4-prop-2-enoylsulfanyl-2-(trifluoromethyl)benzoate is sourced from PubChem (CID 158733131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).