3-O-(2-bicyclo[2.2.1]heptanylmethyl) 1-O-(2-cyclohexylethyl) 5-oxidoperoxysulfanylbenzene-1,3-dicarboxylate;5-bromo-2-(cyclohexylmethoxycarbonyl)benzenesulfonate;2-[2-(4-cyclohexylbutoxy)ethoxy]ethyl 4-oxidoperoxysulfanylbenzoate;2-[2-(4-cyclohexylbutylsulfanyl)ethylsulfanyl]ethyl 4-oxidoperoxysulfanylbenzoate;2-cyclohexylethyl 2,4-dichloro-5-oxidoperoxysulfanylbenzoate;1-O-(2-cyclohexylethyl) 3-O-(3-methylheptyl) 5-oxidoperoxysulfanylbenzene-1,3-dicarboxylate;2-cyclohexylethyl 4-oxidoperoxysulfanylbenzoate;2-cyclohexylethylsulfanylmethyl 4-oxidoperoxysulfanylbenzoate;(4-oxidoperoxysulfanylphenyl) 2-cyclohexyloxyacetate

C164H218BrCl2O52S12-9 — CID 159099005

About 3-O-(2-bicyclo[2.2.1]heptanylmethyl) 1-O-(2-cyclohexylethyl) 5-oxidoperoxysulfanylbenzene-1,3-dicarboxylate;5-bromo-2-(cyclohexylmethoxycarbonyl)benzenesulfonate;2-[2-(4-cyclohexylbutoxy)ethoxy]ethyl 4-oxidoperoxysulfanylbenzoate;2-[2-(4-cyclohexylbutylsulfanyl)ethylsulfanyl]ethyl 4-oxidoperoxysulfanylbenzoate;2-cyclohexylethyl 2,4-dichloro-5-oxidoperoxysulfanylbenzoate;1-O-(2-cyclohexylethyl) 3-O-(3-methylheptyl) 5-oxidoperoxysulfanylbenzene-1,3-dicarboxylate;2-cyclohexylethyl 4-oxidoperoxysulfanylbenzoate;2-cyclohexylethylsulfanylmethyl 4-oxidoperoxysulfanylbenzoate;(4-oxidoperoxysulfanylphenyl) 2-cyclohexyloxyacetate

3-O-(2-bicyclo[2.2.1]heptanylmethyl) 1-O-(2-cyclohexylethyl) 5-oxidoperoxysulfanylbenzene-1,3-dicarboxylate;5-bromo-2-(cyclohexylmethoxycarbonyl)benzenesulfonate;2-[2-(4-cyclohexylbutoxy)ethoxy]ethyl 4-oxidoperoxysulfanylbenzoate;2-[2-(4-cyclohexylbutylsulfanyl)ethylsulfanyl]ethyl 4-oxidoperoxysulfanylbenzoate;2-cyclohexylethyl 2,4-dichloro-5-oxidoperoxysulfanylbenzoate;1-O-(2-cyclohexylethyl) 3-O-(3-methylheptyl) 5-oxidoperoxysulfanylbenzene-1,3-dicarboxylate;2-cyclohexylethyl 4-oxidoperoxysulfanylbenzoate;2-cyclohexylethylsulfanylmethyl 4-oxidoperoxysulfanylbenzoate;(4-oxidoperoxysulfanylphenyl) 2-cyclohexyloxyacetate (PubChem CID 159099005) has the molecular formula C164H218BrCl2O52S12-9 and a molecular weight of 3557.11 g/mol. Its IUPAC name is 3-O-(2-bicyclo[2.2.1]heptanylmethyl) 1-O-(2-cyclohexylethyl) 5-oxidoperoxysulfanylbenzene-1,3-dicarboxylate;5-bromo-2-(cyclohexylmethoxycarbonyl)benzenesulfonate;2-[2-(4-cyclohexylbutoxy)ethoxy]ethyl 4-oxidoperoxysulfanylbenzoate;2-[2-(4-cyclohexylbutylsulfanyl)ethylsulfanyl]ethyl 4-oxidoperoxysulfanylbenzoate;2-cyclohexylethyl 2,4-dichloro-5-oxidoperoxysulfanylbenzoate;1-O-(2-cyclohexylethyl) 3-O-(3-methylheptyl) 5-oxidoperoxysulfanylbenzene-1,3-dicarboxylate;2-cyclohexylethyl 4-oxidoperoxysulfanylbenzoate;2-cyclohexylethylsulfanylmethyl 4-oxidoperoxysulfanylbenzoate;(4-oxidoperoxysulfanylphenyl) 2-cyclohexyloxyacetate.

Molecular Properties

• Compound Name: 3-O-(2-bicyclo[2.2.1]heptanylmethyl) 1-O-(2-cyclohexylethyl) 5-oxidoperoxysulfanylbenzene-1,3-dicarboxylate;5-bromo-2-(cyclohexylmethoxycarbonyl)benzenesulfonate;2-[2-(4-cyclohexylbutoxy)ethoxy]ethyl 4-oxidoperoxysulfanylbenzoate;2-[2-(4-cyclohexylbutylsulfanyl)ethylsulfanyl]ethyl 4-oxidoperoxysulfanylbenzoate;2-cyclohexylethyl 2,4-dichloro-5-oxidoperoxysulfanylbenzoate;1-O-(2-cyclohexylethyl) 3-O-(3-methylheptyl) 5-oxidoperoxysulfanylbenzene-1,3-dicarboxylate;2-cyclohexylethyl 4-oxidoperoxysulfanylbenzoate;2-cyclohexylethylsulfanylmethyl 4-oxidoperoxysulfanylbenzoate;(4-oxidoperoxysulfanylphenyl) 2-cyclohexyloxyacetate
• PubChem CID: 159099005
• Molecular Formula: C164H218BrCl2O52S12-9
• Molecular Weight: 3557.11 g/mol
• Exact Mass: 3551.97
• IUPAC Name: 3-O-(2-bicyclo[2.2.1]heptanylmethyl) 1-O-(2-cyclohexylethyl) 5-oxidoperoxysulfanylbenzene-1,3-dicarboxylate;5-bromo-2-(cyclohexylmethoxycarbonyl)benzenesulfonate;2-[2-(4-cyclohexylbutoxy)ethoxy]ethyl 4-oxidoperoxysulfanylbenzoate;2-[2-(4-cyclohexylbutylsulfanyl)ethylsulfanyl]ethyl 4-oxidoperoxysulfanylbenzoate;2-cyclohexylethyl 2,4-dichloro-5-oxidoperoxysulfanylbenzoate;1-O-(2-cyclohexylethyl) 3-O-(3-methylheptyl) 5-oxidoperoxysulfanylbenzene-1,3-dicarboxylate;2-cyclohexylethyl 4-oxidoperoxysulfanylbenzoate;2-cyclohexylethylsulfanylmethyl 4-oxidoperoxysulfanylbenzoate;(4-oxidoperoxysulfanylphenyl) 2-cyclohexyloxyacetate
• SMILES: CCCCC(C)CCOC(=O)c1cc(SOO[O-])cc(C(=O)OCCC2CCCCC2)c1.O=C(COC1CCCCC1)Oc1ccc(SOO[O-])cc1.O=C(OCC1CCCCC1)c1ccc(Br)cc1S(=O)(=O)[O-].O=C(OCCC1CCCCC1)c1cc(SOO[O-])c(Cl)cc1Cl.O=C(OCCC1CCCCC1)c1cc(SOO[O-])cc(C(=O)OCC2CC3CCC2C3)c1.O=C(OCCC1CCCCC1)c1ccc(SOO[O-])cc1.O=C(OCCOCCOCCCCC1CCCCC1)c1ccc(SOO[O-])cc1.O=C(OCCSCCSCCCCC1CCCCC1)c1ccc(SOO[O-])cc1.O=C(OCSCCC1CCCCC1)c1ccc(SOO[O-])cc1
• InChI: InChI=1S/C24H32O7S.C24H36O7S.C21H32O7S.C21H32O5S3.C16H22O5S2.C15H18Cl2O5S.C15H20O5S.C14H17BrO5S.C14H18O6S/c25-23(28-9-8-16-4-2-1-3-5-16)19-12-20(14-22(13-19)32-31-30-27)24(26)29-15-21-11-17-6-7-18(21)10-17;1-3-4-8-18(2)11-13-28-23(25)20-15-21(17-22(16-20)32-31-30-27)24(26)29-14-12-19-9-6-5-7-10-19;22-21(19-9-11-20(12-10-19)29-28-27-23)26-17-16-25-15-14-24-13-5-4-8-18-6-2-1-3-7-18;22-21(19-9-11-20(12-10-19)29-26-25-23)24-13-15-28-17-16-27-14-5-4-8-18-6-2-1-3-7-18;17-16(14-6-8-15(9-7-14)23-21-20-18)19-12-22-11-10-13-4-2-1-3-5-13;16-12-9-13(17)14(23-22-21-19)8-11(12)15(18)20-7-6-10-4-2-1-3-5-10;16-15(18-11-10-12-4-2-1-3-5-12)13-6-8-14(9-7-13)21-20-19-17;15-11-6-7-12(13(8-11)21(17,18)19)14(16)20-9-10-4-2-1-3-5-10;15-14(10-17-11-4-2-1-3-5-11)18-12-6-8-13(9-7-12)21-20-19-16/h12-14,16-18,21,27H,1-11,15H2;15-19,27H,3-14H2,1-2H3;2*9-12,18,23H,1-8,13-17H2;6-9,13,18H,1-5,10-12H2;8-10,19H,1-7H2;6-9,12,17H,1-5,10-11H2;6-8,10H,1-5,9H2,(H,17,18,19);6-9,11,16H,1-5,10H2/p-9
• InChIKey: KDAPUWPRHVNXKZ-UHFFFAOYSA-E
• XLogP: 35.60
• TPSA: 706.35 Ų
• H-Bond Acceptors: 63
• Rotatable Bonds: 88
• Heavy Atoms: 231
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3557.11
LogP ≤ 5	35.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	63

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-O-(2-bicyclo[2.2.1]heptanylmethyl) 1-O-(2-cyclohexylethyl) 5-oxidoperoxysulfanylbenzene-1,3-dicarboxylate;5-bromo-2-(cyclohexylmethoxycarbonyl)benzenesulfonate;2-[2-(4-cyclohexylbutoxy)ethoxy]ethyl 4-oxidoperoxysulfanylbenzoate;2-[2-(4-cyclohexylbutylsulfanyl)ethylsulfanyl]ethyl 4-oxidoperoxysulfanylbenzoate;2-cyclohexylethyl 2,4-dichloro-5-oxidoperoxysulfanylbenzoate;1-O-(2-cyclohexylethyl) 3-O-(3-methylheptyl) 5-oxidoperoxysulfanylbenzene-1,3-dicarboxylate;2-cyclohexylethyl 4-oxidoperoxysulfanylbenzoate;2-cyclohexylethylsulfanylmethyl 4-oxidoperoxysulfanylbenzoate;(4-oxidoperoxysulfanylphenyl) 2-cyclohexyloxyacetate?

The IUPAC name of 3-O-(2-bicyclo[2.2.1]heptanylmethyl) 1-O-(2-cyclohexylethyl) 5-oxidoperoxysulfanylbenzene-1,3-dicarboxylate;5-bromo-2-(cyclohexylmethoxycarbonyl)benzenesulfonate;2-[2-(4-cyclohexylbutoxy)ethoxy]ethyl 4-oxidoperoxysulfanylbenzoate;2-[2-(4-cyclohexylbutylsulfanyl)ethylsulfanyl]ethyl 4-oxidoperoxysulfanylbenzoate;2-cyclohexylethyl 2,4-dichloro-5-oxidoperoxysulfanylbenzoate;1-O-(2-cyclohexylethyl) 3-O-(3-methylheptyl) 5-oxidoperoxysulfanylbenzene-1,3-dicarboxylate;2-cyclohexylethyl 4-oxidoperoxysulfanylbenzoate;2-cyclohexylethylsulfanylmethyl 4-oxidoperoxysulfanylbenzoate;(4-oxidoperoxysulfanylphenyl) 2-cyclohexyloxyacetate (CID 159099005) is 3-O-(2-bicyclo[2.2.1]heptanylmethyl) 1-O-(2-cyclohexylethyl) 5-oxidoperoxysulfanylbenzene-1,3-dicarboxylate;5-bromo-2-(cyclohexylmethoxycarbonyl)benzenesulfonate;2-[2-(4-cyclohexylbutoxy)ethoxy]ethyl 4-oxidoperoxysulfanylbenzoate;2-[2-(4-cyclohexylbutylsulfanyl)ethylsulfanyl]ethyl 4-oxidoperoxysulfanylbenzoate;2-cyclohexylethyl 2,4-dichloro-5-oxidoperoxysulfanylbenzoate;1-O-(2-cyclohexylethyl) 3-O-(3-methylheptyl) 5-oxidoperoxysulfanylbenzene-1,3-dicarboxylate;2-cyclohexylethyl 4-oxidoperoxysulfanylbenzoate;2-cyclohexylethylsulfanylmethyl 4-oxidoperoxysulfanylbenzoate;(4-oxidoperoxysulfanylphenyl) 2-cyclohexyloxyacetate.

What is the SMILES notation for 3-O-(2-bicyclo[2.2.1]heptanylmethyl) 1-O-(2-cyclohexylethyl) 5-oxidoperoxysulfanylbenzene-1,3-dicarboxylate;5-bromo-2-(cyclohexylmethoxycarbonyl)benzenesulfonate;2-[2-(4-cyclohexylbutoxy)ethoxy]ethyl 4-oxidoperoxysulfanylbenzoate;2-[2-(4-cyclohexylbutylsulfanyl)ethylsulfanyl]ethyl 4-oxidoperoxysulfanylbenzoate;2-cyclohexylethyl 2,4-dichloro-5-oxidoperoxysulfanylbenzoate;1-O-(2-cyclohexylethyl) 3-O-(3-methylheptyl) 5-oxidoperoxysulfanylbenzene-1,3-dicarboxylate;2-cyclohexylethyl 4-oxidoperoxysulfanylbenzoate;2-cyclohexylethylsulfanylmethyl 4-oxidoperoxysulfanylbenzoate;(4-oxidoperoxysulfanylphenyl) 2-cyclohexyloxyacetate?

The canonical SMILES for 3-O-(2-bicyclo[2.2.1]heptanylmethyl) 1-O-(2-cyclohexylethyl) 5-oxidoperoxysulfanylbenzene-1,3-dicarboxylate;5-bromo-2-(cyclohexylmethoxycarbonyl)benzenesulfonate;2-[2-(4-cyclohexylbutoxy)ethoxy]ethyl 4-oxidoperoxysulfanylbenzoate;2-[2-(4-cyclohexylbutylsulfanyl)ethylsulfanyl]ethyl 4-oxidoperoxysulfanylbenzoate;2-cyclohexylethyl 2,4-dichloro-5-oxidoperoxysulfanylbenzoate;1-O-(2-cyclohexylethyl) 3-O-(3-methylheptyl) 5-oxidoperoxysulfanylbenzene-1,3-dicarboxylate;2-cyclohexylethyl 4-oxidoperoxysulfanylbenzoate;2-cyclohexylethylsulfanylmethyl 4-oxidoperoxysulfanylbenzoate;(4-oxidoperoxysulfanylphenyl) 2-cyclohexyloxyacetate is CCCCC(C)CCOC(=O)c1cc(SOO[O-])cc(C(=O)OCCC2CCCCC2)c1.O=C(COC1CCCCC1)Oc1ccc(SOO[O-])cc1.O=C(OCC1CCCCC1)c1ccc(Br)cc1S(=O)(=O)[O-].O=C(OCCC1CCCCC1)c1cc(SOO[O-])c(Cl)cc1Cl.O=C(OCCC1CCCCC1)c1cc(SOO[O-])cc(C(=O)OCC2CC3CCC2C3)c1.O=C(OCCC1CCCCC1)c1ccc(SOO[O-])cc1.O=C(OCCOCCOCCCCC1CCCCC1)c1ccc(SOO[O-])cc1.O=C(OCCSCCSCCCCC1CCCCC1)c1ccc(SOO[O-])cc1.O=C(OCSCCC1CCCCC1)c1ccc(SOO[O-])cc1.

What is the InChIKey of 3-O-(2-bicyclo[2.2.1]heptanylmethyl) 1-O-(2-cyclohexylethyl) 5-oxidoperoxysulfanylbenzene-1,3-dicarboxylate;5-bromo-2-(cyclohexylmethoxycarbonyl)benzenesulfonate;2-[2-(4-cyclohexylbutoxy)ethoxy]ethyl 4-oxidoperoxysulfanylbenzoate;2-[2-(4-cyclohexylbutylsulfanyl)ethylsulfanyl]ethyl 4-oxidoperoxysulfanylbenzoate;2-cyclohexylethyl 2,4-dichloro-5-oxidoperoxysulfanylbenzoate;1-O-(2-cyclohexylethyl) 3-O-(3-methylheptyl) 5-oxidoperoxysulfanylbenzene-1,3-dicarboxylate;2-cyclohexylethyl 4-oxidoperoxysulfanylbenzoate;2-cyclohexylethylsulfanylmethyl 4-oxidoperoxysulfanylbenzoate;(4-oxidoperoxysulfanylphenyl) 2-cyclohexyloxyacetate?

The InChIKey is KDAPUWPRHVNXKZ-UHFFFAOYSA-E. The full InChI is InChI=1S/C24H32O7S.C24H36O7S.C21H32O7S.C21H32O5S3.C16H22O5S2.C15H18Cl2O5S.C15H20O5S.C14H17BrO5S.C14H18O6S/c25-23(28-9-8-16-4-2-1-3-5-16)19-12-20(14-22(13-19)32-31-30-27)24(26)29-15-21-11-17-6-7-18(21)10-17;1-3-4-8-18(2)11-13-28-23(25)20-15-21(17-22(16-20)32-31-30-27)24(26)29-14-12-19-9-6-5-7-10-19;22-21(19-9-11-20(12-10-19)29-28-27-23)26-17-16-25-15-14-24-13-5-4-8-18-6-2-1-3-7-18;22-21(19-9-11-20(12-10-19)29-26-25-23)24-13-15-28-17-16-27-14-5-4-8-18-6-2-1-3-7-18;17-16(14-6-8-15(9-7-14)23-21-20-18)19-12-22-11-10-13-4-2-1-3-5-13;16-12-9-13(17)14(23-22-21-19)8-11(12)15(18)20-7-6-10-4-2-1-3-5-10;16-15(18-11-10-12-4-2-1-3-5-12)13-6-8-14(9-7-13)21-20-19-17;15-11-6-7-12(13(8-11)21(17,18)19)14(16)20-9-10-4-2-1-3-5-10;15-14(10-17-11-4-2-1-3-5-11)18-12-6-8-13(9-7-12)21-20-19-16/h12-14,16-18,21,27H,1-11,15H2;15-19,27H,3-14H2,1-2H3;2*9-12,18,23H,1-8,13-17H2;6-9,13,18H,1-5,10-12H2;8-10,19H,1-7H2;6-9,12,17H,1-5,10-11H2;6-8,10H,1-5,9H2,(H,17,18,19);6-9,11,16H,1-5,10H2/p-9.

What are the key properties of 3-O-(2-bicyclo[2.2.1]heptanylmethyl) 1-O-(2-cyclohexylethyl) 5-oxidoperoxysulfanylbenzene-1,3-dicarboxylate;5-bromo-2-(cyclohexylmethoxycarbonyl)benzenesulfonate;2-[2-(4-cyclohexylbutoxy)ethoxy]ethyl 4-oxidoperoxysulfanylbenzoate;2-[2-(4-cyclohexylbutylsulfanyl)ethylsulfanyl]ethyl 4-oxidoperoxysulfanylbenzoate;2-cyclohexylethyl 2,4-dichloro-5-oxidoperoxysulfanylbenzoate;1-O-(2-cyclohexylethyl) 3-O-(3-methylheptyl) 5-oxidoperoxysulfanylbenzene-1,3-dicarboxylate;2-cyclohexylethyl 4-oxidoperoxysulfanylbenzoate;2-cyclohexylethylsulfanylmethyl 4-oxidoperoxysulfanylbenzoate;(4-oxidoperoxysulfanylphenyl) 2-cyclohexyloxyacetate?

3-O-(2-bicyclo[2.2.1]heptanylmethyl) 1-O-(2-cyclohexylethyl) 5-oxidoperoxysulfanylbenzene-1,3-dicarboxylate;5-bromo-2-(cyclohexylmethoxycarbonyl)benzenesulfonate;2-[2-(4-cyclohexylbutoxy)ethoxy]ethyl 4-oxidoperoxysulfanylbenzoate;2-[2-(4-cyclohexylbutylsulfanyl)ethylsulfanyl]ethyl 4-oxidoperoxysulfanylbenzoate;2-cyclohexylethyl 2,4-dichloro-5-oxidoperoxysulfanylbenzoate;1-O-(2-cyclohexylethyl) 3-O-(3-methylheptyl) 5-oxidoperoxysulfanylbenzene-1,3-dicarboxylate;2-cyclohexylethyl 4-oxidoperoxysulfanylbenzoate;2-cyclohexylethylsulfanylmethyl 4-oxidoperoxysulfanylbenzoate;(4-oxidoperoxysulfanylphenyl) 2-cyclohexyloxyacetate has a molecular weight of 3557.11 g/mol, XLogP of 35.60, 88 rotatable bonds, 0 hydrogen bond donors, and 63 hydrogen bond acceptors.

Where does this data come from?

All data for 3-O-(2-bicyclo[2.2.1]heptanylmethyl) 1-O-(2-cyclohexylethyl) 5-oxidoperoxysulfanylbenzene-1,3-dicarboxylate;5-bromo-2-(cyclohexylmethoxycarbonyl)benzenesulfonate;2-[2-(4-cyclohexylbutoxy)ethoxy]ethyl 4-oxidoperoxysulfanylbenzoate;2-[2-(4-cyclohexylbutylsulfanyl)ethylsulfanyl]ethyl 4-oxidoperoxysulfanylbenzoate;2-cyclohexylethyl 2,4-dichloro-5-oxidoperoxysulfanylbenzoate;1-O-(2-cyclohexylethyl) 3-O-(3-methylheptyl) 5-oxidoperoxysulfanylbenzene-1,3-dicarboxylate;2-cyclohexylethyl 4-oxidoperoxysulfanylbenzoate;2-cyclohexylethylsulfanylmethyl 4-oxidoperoxysulfanylbenzoate;(4-oxidoperoxysulfanylphenyl) 2-cyclohexyloxyacetate is sourced from PubChem (CID 159099005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).