[2-fluoro-4-(2-methylprop-2-enoylsulfanyl)phenyl] 4-prop-2-enoylsulfanylbenzoate;[3-fluoro-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-fluoro-4-prop-2-enoylsulfanylbenzoate;[4-(2-methylprop-2-enoylsulfanyl)phenyl] 3-fluoro-4-prop-2-enoylsulfanylbenzoate;[4-(2-methylprop-2-enoylsulfanyl)phenyl] (E)-3-[4-(2-methylprop-2-enoylsulfanyl)phenyl]but-2-enoate

C125H100F4O24S12 — CID 159690472

IUPAC[2-fluoro-4-(2-methylprop-2-enoylsulfanyl)phenyl] 4-prop-2-enoylsulfanylbenzoate;[3-fluoro-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-fluoro-4-prop-2-enoylsulfanylbenzoate;[4-(2-methylprop-2-enoylsulfanyl)phenyl] 3-fluoro-4-prop-2-enoylsulfanylbenzoate;[4-(2-methylprop-2-enoylsulfanyl)phenyl] (E)-3-[4-(2-methylprop-2-enoylsulfanyl)phenyl]but-2-enoate
SMILESC=C(C)C(=O)Sc1ccc(OC(=O)/C=C(\C)c2ccc(SC(=O)C(=C)C)cc2)cc1.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)c(F)c2)cc1.C=CC(=O)Sc1ccc(C(=O)Oc2ccc(SC(=O)C(=C)C)cc2)c(F)c1.C=CC(=O)Sc1ccc(C(=O)Oc2ccc(SC(=O)C(=C)C)cc2)cc1F.C=CC(=O)Sc1ccc(C(=O)Oc2ccc(SC(=O)C(=C)C)cc2F)cc1
InChIInChI=1S/C24H22O4S2.C21H18O4S2.4C20H15FO4S2/c1-15(2)23(26)29-20-10-6-18(7-11-20)17(5)14-22(25)28-19-8-12-21(13-9-19)30-24(27)16(3)4;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;1-4-18(22)27-17-10-5-13(11-16(17)21)19(23)25-14-6-8-15(9-7-14)26-20(24)12(2)3;1-4-18(22)26-15-8-5-13(6-9-15)19(23)25-14-7-10-17(16(21)11-14)27-20(24)12(2)3;1-4-18(22)26-14-7-5-13(6-8-14)19(23)25-17-10-9-15(11-16(17)21)27-20(24)12(2)3;1-4-18(22)26-15-9-10-16(17(21)11-15)19(23)25-13-5-7-14(8-6-13)27-20(24)12(2)3/h6-14H,1,3H2,2,4-5H3;5-12H,1-2H2,3-4H3;4*4-11H,1-2H2,3H3/b17-14+;;;;;
InChIKeyMWINYGIVDYZXSD-IZGYLBRISA-N
MW2446.95 g/mol
LogP31.48
Rot. Bonds37

About [2-fluoro-4-(2-methylprop-2-enoylsulfanyl)phenyl] 4-prop-2-enoylsulfanylbenzoate;[3-fluoro-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-fluoro-4-prop-2-enoylsulfanylbenzoate;[4-(2-methylprop-2-enoylsulfanyl)phenyl] 3-fluoro-4-prop-2-enoylsulfanylbenzoate;[4-(2-methylprop-2-enoylsulfanyl)phenyl] (E)-3-[4-(2-methylprop-2-enoylsulfanyl)phenyl]but-2-enoate

[2-fluoro-4-(2-methylprop-2-enoylsulfanyl)phenyl] 4-prop-2-enoylsulfanylbenzoate;[3-fluoro-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-fluoro-4-prop-2-enoylsulfanylbenzoate;[4-(2-methylprop-2-enoylsulfanyl)phenyl] 3-fluoro-4-prop-2-enoylsulfanylbenzoate;[4-(2-methylprop-2-enoylsulfanyl)phenyl] (E)-3-[4-(2-methylprop-2-enoylsulfanyl)phenyl]but-2-enoate (PubChem CID 159690472) has the molecular formula C125H100F4O24S12 and a molecular weight of 2446.95 g/mol. Its IUPAC name is [2-fluoro-4-(2-methylprop-2-enoylsulfanyl)phenyl] 4-prop-2-enoylsulfanylbenzoate;[3-fluoro-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-fluoro-4-prop-2-enoylsulfanylbenzoate;[4-(2-methylprop-2-enoylsulfanyl)phenyl] 3-fluoro-4-prop-2-enoylsulfanylbenzoate;[4-(2-methylprop-2-enoylsulfanyl)phenyl] (E)-3-[4-(2-methylprop-2-enoylsulfanyl)phenyl]but-2-enoate.

Molecular Properties

Compound Name[2-fluoro-4-(2-methylprop-2-enoylsulfanyl)phenyl] 4-prop-2-enoylsulfanylbenzoate;[3-fluoro-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-fluoro-4-prop-2-enoylsulfanylbenzoate;[4-(2-methylprop-2-enoylsulfanyl)phenyl] 3-fluoro-4-prop-2-enoylsulfanylbenzoate;[4-(2-methylprop-2-enoylsulfanyl)phenyl] (E)-3-[4-(2-methylprop-2-enoylsulfanyl)phenyl]but-2-enoate
PubChem CID159690472
Molecular FormulaC125H100F4O24S12
Molecular Weight2446.95 g/mol
Exact Mass2444.32
IUPAC Name[2-fluoro-4-(2-methylprop-2-enoylsulfanyl)phenyl] 4-prop-2-enoylsulfanylbenzoate;[3-fluoro-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-fluoro-4-prop-2-enoylsulfanylbenzoate;[4-(2-methylprop-2-enoylsulfanyl)phenyl] 3-fluoro-4-prop-2-enoylsulfanylbenzoate;[4-(2-methylprop-2-enoylsulfanyl)phenyl] (E)-3-[4-(2-methylprop-2-enoylsulfanyl)phenyl]but-2-enoate
SMILESC=C(C)C(=O)Sc1ccc(OC(=O)/C=C(\C)c2ccc(SC(=O)C(=C)C)cc2)cc1.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)c(F)c2)cc1.C=CC(=O)Sc1ccc(C(=O)Oc2ccc(SC(=O)C(=C)C)cc2)c(F)c1.C=CC(=O)Sc1ccc(C(=O)Oc2ccc(SC(=O)C(=C)C)cc2)cc1F.C=CC(=O)Sc1ccc(C(=O)Oc2ccc(SC(=O)C(=C)C)cc2F)cc1
InChIInChI=1S/C24H22O4S2.C21H18O4S2.4C20H15FO4S2/c1-15(2)23(26)29-20-10-6-18(7-11-20)17(5)14-22(25)28-19-8-12-21(13-9-19)30-24(27)16(3)4;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;1-4-18(22)27-17-10-5-13(11-16(17)21)19(23)25-14-6-8-15(9-7-14)26-20(24)12(2)3;1-4-18(22)26-15-8-5-13(6-9-15)19(23)25-14-7-10-17(16(21)11-14)27-20(24)12(2)3;1-4-18(22)26-14-7-5-13(6-8-14)19(23)25-17-10-9-15(11-16(17)21)27-20(24)12(2)3;1-4-18(22)26-15-9-10-16(17(21)11-15)19(23)25-13-5-7-14(8-6-13)27-20(24)12(2)3/h6-14H,1,3H2,2,4-5H3;5-12H,1-2H2,3-4H3;4*4-11H,1-2H2,3H3/b17-14+;;;;;
InChIKeyMWINYGIVDYZXSD-IZGYLBRISA-N
XLogP31.48
TPSA362.64 Ų
H-Bond Donors
H-Bond Acceptors36
Rotatable Bonds37
Heavy Atoms165
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002446.95
LogP ≤ 531.48
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-fluoro-4-(2-methylprop-2-enoylsulfanyl)phenyl] 4-prop-2-enoylsulfanylbenzoate;[3-fluoro-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-fluoro-4-prop-2-enoylsulfanylbenzoate;[4-(2-methylprop-2-enoylsulfanyl)phenyl] 3-fluoro-4-prop-2-enoylsulfanylbenzoate;[4-(2-methylprop-2-enoylsulfanyl)phenyl] (E)-3-[4-(2-methylprop-2-enoylsulfanyl)phenyl]but-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-{[1,1,1,3,3,3-Hexafluoro-2-(methoxycarbonyl)propan-2-yl]sulfanyl}-3-methylphenyl benzoate
CID 1972348
[2,6-Difluoro-4-[4-[5-(4-hexylphenyl)sulfanyl-9,10-dioxoanthracen-1-yl]sulfanylphenyl]phenyl] butanoate
CID 57654725
[4-(2-Benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]sulfanium
CID 58537838
[4-(2-Methylprop-2-enoylsulfanyl)phenyl] 3-fluoro-4-(2-methylprop-2-enoylsulfanyl)benzoate
CID 117648294
[4-(2-Methylprop-2-enoylsulfanyl)phenyl] 2-fluoro-4-(2-methylprop-2-enoylsulfanyl)benzoate
CID 117648380
[2-Fluoro-4-(2-methylprop-2-enoylsulfanyl)phenyl] 4-(2-methylprop-2-enoylsulfanyl)benzoate
CID 117648448
[3-Fluoro-4-(2-methylprop-2-enoylsulfanyl)phenyl] 4-(2-methylprop-2-enoylsulfanyl)benzoate
CID 117648449
[4-(2-Methylprop-2-enoylsulfanyl)phenyl] 4-(2-fluoro-4-prop-2-enoylsulfanylphenyl)benzoate
CID 117648483
(4-Prop-2-enoylsulfanylphenyl) 4-[3-fluoro-4-(2-methylprop-2-enoylsulfanyl)phenyl]benzoate
CID 117648644
[4-Prop-2-enoylsulfanyl-3-(trifluoromethyl)phenyl] 4-prop-2-enoylsulfanylbenzoate
CID 117650428
[4-Prop-2-enoylsulfanyl-3-(trifluoromethyl)phenyl] 4-(2-methylprop-2-enoylsulfanyl)benzoate
CID 117650441
[4-(2-Methylprop-2-enoylsulfanyl)-3-(trifluoromethyl)phenyl] 4-(2-methylprop-2-enoylsulfanyl)benzoate
CID 117650450

Frequently Asked Questions

What is the IUPAC name of [2-fluoro-4-(2-methylprop-2-enoylsulfanyl)phenyl] 4-prop-2-enoylsulfanylbenzoate;[3-fluoro-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-fluoro-4-prop-2-enoylsulfanylbenzoate;[4-(2-methylprop-2-enoylsulfanyl)phenyl] 3-fluoro-4-prop-2-enoylsulfanylbenzoate;[4-(2-methylprop-2-enoylsulfanyl)phenyl] (E)-3-[4-(2-methylprop-2-enoylsulfanyl)phenyl]but-2-enoate?
The IUPAC name of [2-fluoro-4-(2-methylprop-2-enoylsulfanyl)phenyl] 4-prop-2-enoylsulfanylbenzoate;[3-fluoro-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-fluoro-4-prop-2-enoylsulfanylbenzoate;[4-(2-methylprop-2-enoylsulfanyl)phenyl] 3-fluoro-4-prop-2-enoylsulfanylbenzoate;[4-(2-methylprop-2-enoylsulfanyl)phenyl] (E)-3-[4-(2-methylprop-2-enoylsulfanyl)phenyl]but-2-enoate (CID 159690472) is [2-fluoro-4-(2-methylprop-2-enoylsulfanyl)phenyl] 4-prop-2-enoylsulfanylbenzoate;[3-fluoro-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-fluoro-4-prop-2-enoylsulfanylbenzoate;[4-(2-methylprop-2-enoylsulfanyl)phenyl] 3-fluoro-4-prop-2-enoylsulfanylbenzoate;[4-(2-methylprop-2-enoylsulfanyl)phenyl] (E)-3-[4-(2-methylprop-2-enoylsulfanyl)phenyl]but-2-enoate.
What is the SMILES notation for [2-fluoro-4-(2-methylprop-2-enoylsulfanyl)phenyl] 4-prop-2-enoylsulfanylbenzoate;[3-fluoro-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-fluoro-4-prop-2-enoylsulfanylbenzoate;[4-(2-methylprop-2-enoylsulfanyl)phenyl] 3-fluoro-4-prop-2-enoylsulfanylbenzoate;[4-(2-methylprop-2-enoylsulfanyl)phenyl] (E)-3-[4-(2-methylprop-2-enoylsulfanyl)phenyl]but-2-enoate?
The canonical SMILES for [2-fluoro-4-(2-methylprop-2-enoylsulfanyl)phenyl] 4-prop-2-enoylsulfanylbenzoate;[3-fluoro-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-fluoro-4-prop-2-enoylsulfanylbenzoate;[4-(2-methylprop-2-enoylsulfanyl)phenyl] 3-fluoro-4-prop-2-enoylsulfanylbenzoate;[4-(2-methylprop-2-enoylsulfanyl)phenyl] (E)-3-[4-(2-methylprop-2-enoylsulfanyl)phenyl]but-2-enoate is C=C(C)C(=O)Sc1ccc(OC(=O)/C=C(\C)c2ccc(SC(=O)C(=C)C)cc2)cc1.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)c(F)c2)cc1.C=CC(=O)Sc1ccc(C(=O)Oc2ccc(SC(=O)C(=C)C)cc2)c(F)c1.C=CC(=O)Sc1ccc(C(=O)Oc2ccc(SC(=O)C(=C)C)cc2)cc1F.C=CC(=O)Sc1ccc(C(=O)Oc2ccc(SC(=O)C(=C)C)cc2F)cc1.
What is the InChIKey of [2-fluoro-4-(2-methylprop-2-enoylsulfanyl)phenyl] 4-prop-2-enoylsulfanylbenzoate;[3-fluoro-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-fluoro-4-prop-2-enoylsulfanylbenzoate;[4-(2-methylprop-2-enoylsulfanyl)phenyl] 3-fluoro-4-prop-2-enoylsulfanylbenzoate;[4-(2-methylprop-2-enoylsulfanyl)phenyl] (E)-3-[4-(2-methylprop-2-enoylsulfanyl)phenyl]but-2-enoate?
The InChIKey is MWINYGIVDYZXSD-IZGYLBRISA-N. The full InChI is InChI=1S/C24H22O4S2.C21H18O4S2.4C20H15FO4S2/c1-15(2)23(26)29-20-10-6-18(7-11-20)17(5)14-22(25)28-19-8-12-21(13-9-19)30-24(27)16(3)4;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;1-4-18(22)27-17-10-5-13(11-16(17)21)19(23)25-14-6-8-15(9-7-14)26-20(24)12(2)3;1-4-18(22)26-15-8-5-13(6-9-15)19(23)25-14-7-10-17(16(21)11-14)27-20(24)12(2)3;1-4-18(22)26-14-7-5-13(6-8-14)19(23)25-17-10-9-15(11-16(17)21)27-20(24)12(2)3;1-4-18(22)26-15-9-10-16(17(21)11-15)19(23)25-13-5-7-14(8-6-13)27-20(24)12(2)3/h6-14H,1,3H2,2,4-5H3;5-12H,1-2H2,3-4H3;4*4-11H,1-2H2,3H3/b17-14+;;;;;.
What are the key properties of [2-fluoro-4-(2-methylprop-2-enoylsulfanyl)phenyl] 4-prop-2-enoylsulfanylbenzoate;[3-fluoro-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-fluoro-4-prop-2-enoylsulfanylbenzoate;[4-(2-methylprop-2-enoylsulfanyl)phenyl] 3-fluoro-4-prop-2-enoylsulfanylbenzoate;[4-(2-methylprop-2-enoylsulfanyl)phenyl] (E)-3-[4-(2-methylprop-2-enoylsulfanyl)phenyl]but-2-enoate?
[2-fluoro-4-(2-methylprop-2-enoylsulfanyl)phenyl] 4-prop-2-enoylsulfanylbenzoate;[3-fluoro-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-fluoro-4-prop-2-enoylsulfanylbenzoate;[4-(2-methylprop-2-enoylsulfanyl)phenyl] 3-fluoro-4-prop-2-enoylsulfanylbenzoate;[4-(2-methylprop-2-enoylsulfanyl)phenyl] (E)-3-[4-(2-methylprop-2-enoylsulfanyl)phenyl]but-2-enoate has a molecular weight of 2446.95 g/mol, XLogP of 31.48, 37 rotatable bonds, 0 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-4-(2-methylprop-2-enoylsulfanyl)phenyl] 4-prop-2-enoylsulfanylbenzoate;[3-fluoro-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-fluoro-4-prop-2-enoylsulfanylbenzoate;[4-(2-methylprop-2-enoylsulfanyl)phenyl] 3-fluoro-4-prop-2-enoylsulfanylbenzoate;[4-(2-methylprop-2-enoylsulfanyl)phenyl] (E)-3-[4-(2-methylprop-2-enoylsulfanyl)phenyl]but-2-enoate is sourced from PubChem (CID 159690472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).