2-bicyclo[2.2.1]heptanylmethyl 3-(3-cyclohexylpropanoyloxy)-5-oxidoperoxysulfanylbenzoate;2-[2-(4-cyclohexylbutoxy)ethoxy]ethyl 4-oxidoperoxysulfanylbenzoate;4-cyclohexylbutyl 4-oxidoperoxysulfanylbenzoate;2-cyclohexylethyl 3-(3-cyclohexylpropanoyloxy)-5-oxidoperoxysulfanylbenzoate;2-cyclohexylethylsulfanylmethyl 4-oxidoperoxysulfanylbenzoate;cyclohexyloxymethyl 4-oxidoperoxysulfanylbenzoate

C116H156O37S7-6 — CID 158079698

IUPAC2-bicyclo[2.2.1]heptanylmethyl 3-(3-cyclohexylpropanoyloxy)-5-oxidoperoxysulfanylbenzoate;2-[2-(4-cyclohexylbutoxy)ethoxy]ethyl 4-oxidoperoxysulfanylbenzoate;4-cyclohexylbutyl 4-oxidoperoxysulfanylbenzoate;2-cyclohexylethyl 3-(3-cyclohexylpropanoyloxy)-5-oxidoperoxysulfanylbenzoate;2-cyclohexylethylsulfanylmethyl 4-oxidoperoxysulfanylbenzoate;cyclohexyloxymethyl 4-oxidoperoxysulfanylbenzoate
SMILESO=C(CCC1CCCCC1)Oc1cc(SOO[O-])cc(C(=O)OCC2CC3CCC2C3)c1.O=C(CCC1CCCCC1)Oc1cc(SOO[O-])cc(C(=O)OCCC2CCCCC2)c1.O=C(OCCCCC1CCCCC1)c1ccc(SOO[O-])cc1.O=C(OCCOCCOCCCCC1CCCCC1)c1ccc(SOO[O-])cc1.O=C(OCOC1CCCCC1)c1ccc(SOO[O-])cc1.O=C(OCSCCC1CCCCC1)c1ccc(SOO[O-])cc1
InChIInChI=1S/C24H32O7S.C24H34O7S.C21H32O7S.C17H24O5S.C16H22O5S2.C14H18O6S/c25-23(9-7-16-4-2-1-3-5-16)29-21-12-19(13-22(14-21)32-31-30-27)24(26)28-15-20-11-17-6-8-18(20)10-17;25-23(12-11-18-7-3-1-4-8-18)29-21-15-20(16-22(17-21)32-31-30-27)24(26)28-14-13-19-9-5-2-6-10-19;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;18-17(15-9-11-16(12-10-15)23-22-21-19)20-13-5-4-8-14-6-2-1-3-7-14;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;15-14(18-10-17-12-4-2-1-3-5-12)11-6-8-13(9-7-11)21-20-19-16/h12-14,16-18,20,27H,1-11,15H2;15-19,27H,1-14H2;9-12,18,23H,1-8,13-17H2;9-12,14,19H,1-8,13H2;6-9,13,18H,1-5,10-12H2;6-9,12,16H,1-5,10H2/p-6
InChIKeyFMULQBSHZCBXDG-UHFFFAOYSA-H
MW2366.96 g/mol
LogP23.88
Rot. Bonds61

About 2-bicyclo[2.2.1]heptanylmethyl 3-(3-cyclohexylpropanoyloxy)-5-oxidoperoxysulfanylbenzoate;2-[2-(4-cyclohexylbutoxy)ethoxy]ethyl 4-oxidoperoxysulfanylbenzoate;4-cyclohexylbutyl 4-oxidoperoxysulfanylbenzoate;2-cyclohexylethyl 3-(3-cyclohexylpropanoyloxy)-5-oxidoperoxysulfanylbenzoate;2-cyclohexylethylsulfanylmethyl 4-oxidoperoxysulfanylbenzoate;cyclohexyloxymethyl 4-oxidoperoxysulfanylbenzoate

2-bicyclo[2.2.1]heptanylmethyl 3-(3-cyclohexylpropanoyloxy)-5-oxidoperoxysulfanylbenzoate;2-[2-(4-cyclohexylbutoxy)ethoxy]ethyl 4-oxidoperoxysulfanylbenzoate;4-cyclohexylbutyl 4-oxidoperoxysulfanylbenzoate;2-cyclohexylethyl 3-(3-cyclohexylpropanoyloxy)-5-oxidoperoxysulfanylbenzoate;2-cyclohexylethylsulfanylmethyl 4-oxidoperoxysulfanylbenzoate;cyclohexyloxymethyl 4-oxidoperoxysulfanylbenzoate (PubChem CID 158079698) has the molecular formula C116H156O37S7-6 and a molecular weight of 2366.96 g/mol. Its IUPAC name is 2-bicyclo[2.2.1]heptanylmethyl 3-(3-cyclohexylpropanoyloxy)-5-oxidoperoxysulfanylbenzoate;2-[2-(4-cyclohexylbutoxy)ethoxy]ethyl 4-oxidoperoxysulfanylbenzoate;4-cyclohexylbutyl 4-oxidoperoxysulfanylbenzoate;2-cyclohexylethyl 3-(3-cyclohexylpropanoyloxy)-5-oxidoperoxysulfanylbenzoate;2-cyclohexylethylsulfanylmethyl 4-oxidoperoxysulfanylbenzoate;cyclohexyloxymethyl 4-oxidoperoxysulfanylbenzoate.

Molecular Properties

Compound Name2-bicyclo[2.2.1]heptanylmethyl 3-(3-cyclohexylpropanoyloxy)-5-oxidoperoxysulfanylbenzoate;2-[2-(4-cyclohexylbutoxy)ethoxy]ethyl 4-oxidoperoxysulfanylbenzoate;4-cyclohexylbutyl 4-oxidoperoxysulfanylbenzoate;2-cyclohexylethyl 3-(3-cyclohexylpropanoyloxy)-5-oxidoperoxysulfanylbenzoate;2-cyclohexylethylsulfanylmethyl 4-oxidoperoxysulfanylbenzoate;cyclohexyloxymethyl 4-oxidoperoxysulfanylbenzoate
PubChem CID158079698
Molecular FormulaC116H156O37S7-6
Molecular Weight2366.96 g/mol
Exact Mass2364.84
IUPAC Name2-bicyclo[2.2.1]heptanylmethyl 3-(3-cyclohexylpropanoyloxy)-5-oxidoperoxysulfanylbenzoate;2-[2-(4-cyclohexylbutoxy)ethoxy]ethyl 4-oxidoperoxysulfanylbenzoate;4-cyclohexylbutyl 4-oxidoperoxysulfanylbenzoate;2-cyclohexylethyl 3-(3-cyclohexylpropanoyloxy)-5-oxidoperoxysulfanylbenzoate;2-cyclohexylethylsulfanylmethyl 4-oxidoperoxysulfanylbenzoate;cyclohexyloxymethyl 4-oxidoperoxysulfanylbenzoate
SMILESO=C(CCC1CCCCC1)Oc1cc(SOO[O-])cc(C(=O)OCC2CC3CCC2C3)c1.O=C(CCC1CCCCC1)Oc1cc(SOO[O-])cc(C(=O)OCCC2CCCCC2)c1.O=C(OCCCCC1CCCCC1)c1ccc(SOO[O-])cc1.O=C(OCCOCCOCCCCC1CCCCC1)c1ccc(SOO[O-])cc1.O=C(OCOC1CCCCC1)c1ccc(SOO[O-])cc1.O=C(OCSCCC1CCCCC1)c1ccc(SOO[O-])cc1
InChIInChI=1S/C24H32O7S.C24H34O7S.C21H32O7S.C17H24O5S.C16H22O5S2.C14H18O6S/c25-23(9-7-16-4-2-1-3-5-16)29-21-12-19(13-22(14-21)32-31-30-27)24(26)28-15-20-11-17-6-8-18(20)10-17;25-23(12-11-18-7-3-1-4-8-18)29-21-15-20(16-22(17-21)32-31-30-27)24(26)28-14-13-19-9-5-2-6-10-19;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;18-17(15-9-11-16(12-10-15)23-22-21-19)20-13-5-4-8-14-6-2-1-3-7-14;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;15-14(18-10-17-12-4-2-1-3-5-12)11-6-8-13(9-7-11)21-20-19-16/h12-14,16-18,20,27H,1-11,15H2;15-19,27H,1-14H2;9-12,18,23H,1-8,13-17H2;9-12,14,19H,1-8,13H2;6-9,13,18H,1-5,10-12H2;6-9,12,16H,1-5,10H2/p-6
InChIKeyFMULQBSHZCBXDG-UHFFFAOYSA-H
XLogP23.88
TPSA487.21 Ų
H-Bond Donors
H-Bond Acceptors44
Rotatable Bonds61
Heavy Atoms160
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002366.96
LogP ≤ 523.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1044

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'}

Analyze 2-bicyclo[2.2.1]heptanylmethyl 3-(3-cyclohexylpropanoyloxy)-5-oxidoperoxysulfanylbenzoate;2-[2-(4-cyclohexylbutoxy)ethoxy]ethyl 4-oxidoperoxysulfanylbenzoate;4-cyclohexylbutyl 4-oxidoperoxysulfanylbenzoate;2-cyclohexylethyl 3-(3-cyclohexylpropanoyloxy)-5-oxidoperoxysulfanylbenzoate;2-cyclohexylethylsulfanylmethyl 4-oxidoperoxysulfanylbenzoate;cyclohexyloxymethyl 4-oxidoperoxysulfanylbenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-bicyclo[2.2.1]heptanylmethyl 3-(3-cyclohexylpropanoyloxy)-5-oxidoperoxysulfanylbenzoate;2-[2-(4-cyclohexylbutoxy)ethoxy]ethyl 4-oxidoperoxysulfanylbenzoate;4-cyclohexylbutyl 4-oxidoperoxysulfanylbenzoate;2-cyclohexylethyl 3-(3-cyclohexylpropanoyloxy)-5-oxidoperoxysulfanylbenzoate;2-cyclohexylethylsulfanylmethyl 4-oxidoperoxysulfanylbenzoate;cyclohexyloxymethyl 4-oxidoperoxysulfanylbenzoate?
The IUPAC name of 2-bicyclo[2.2.1]heptanylmethyl 3-(3-cyclohexylpropanoyloxy)-5-oxidoperoxysulfanylbenzoate;2-[2-(4-cyclohexylbutoxy)ethoxy]ethyl 4-oxidoperoxysulfanylbenzoate;4-cyclohexylbutyl 4-oxidoperoxysulfanylbenzoate;2-cyclohexylethyl 3-(3-cyclohexylpropanoyloxy)-5-oxidoperoxysulfanylbenzoate;2-cyclohexylethylsulfanylmethyl 4-oxidoperoxysulfanylbenzoate;cyclohexyloxymethyl 4-oxidoperoxysulfanylbenzoate (CID 158079698) is 2-bicyclo[2.2.1]heptanylmethyl 3-(3-cyclohexylpropanoyloxy)-5-oxidoperoxysulfanylbenzoate;2-[2-(4-cyclohexylbutoxy)ethoxy]ethyl 4-oxidoperoxysulfanylbenzoate;4-cyclohexylbutyl 4-oxidoperoxysulfanylbenzoate;2-cyclohexylethyl 3-(3-cyclohexylpropanoyloxy)-5-oxidoperoxysulfanylbenzoate;2-cyclohexylethylsulfanylmethyl 4-oxidoperoxysulfanylbenzoate;cyclohexyloxymethyl 4-oxidoperoxysulfanylbenzoate.
What is the SMILES notation for 2-bicyclo[2.2.1]heptanylmethyl 3-(3-cyclohexylpropanoyloxy)-5-oxidoperoxysulfanylbenzoate;2-[2-(4-cyclohexylbutoxy)ethoxy]ethyl 4-oxidoperoxysulfanylbenzoate;4-cyclohexylbutyl 4-oxidoperoxysulfanylbenzoate;2-cyclohexylethyl 3-(3-cyclohexylpropanoyloxy)-5-oxidoperoxysulfanylbenzoate;2-cyclohexylethylsulfanylmethyl 4-oxidoperoxysulfanylbenzoate;cyclohexyloxymethyl 4-oxidoperoxysulfanylbenzoate?
The canonical SMILES for 2-bicyclo[2.2.1]heptanylmethyl 3-(3-cyclohexylpropanoyloxy)-5-oxidoperoxysulfanylbenzoate;2-[2-(4-cyclohexylbutoxy)ethoxy]ethyl 4-oxidoperoxysulfanylbenzoate;4-cyclohexylbutyl 4-oxidoperoxysulfanylbenzoate;2-cyclohexylethyl 3-(3-cyclohexylpropanoyloxy)-5-oxidoperoxysulfanylbenzoate;2-cyclohexylethylsulfanylmethyl 4-oxidoperoxysulfanylbenzoate;cyclohexyloxymethyl 4-oxidoperoxysulfanylbenzoate is O=C(CCC1CCCCC1)Oc1cc(SOO[O-])cc(C(=O)OCC2CC3CCC2C3)c1.O=C(CCC1CCCCC1)Oc1cc(SOO[O-])cc(C(=O)OCCC2CCCCC2)c1.O=C(OCCCCC1CCCCC1)c1ccc(SOO[O-])cc1.O=C(OCCOCCOCCCCC1CCCCC1)c1ccc(SOO[O-])cc1.O=C(OCOC1CCCCC1)c1ccc(SOO[O-])cc1.O=C(OCSCCC1CCCCC1)c1ccc(SOO[O-])cc1.
What is the InChIKey of 2-bicyclo[2.2.1]heptanylmethyl 3-(3-cyclohexylpropanoyloxy)-5-oxidoperoxysulfanylbenzoate;2-[2-(4-cyclohexylbutoxy)ethoxy]ethyl 4-oxidoperoxysulfanylbenzoate;4-cyclohexylbutyl 4-oxidoperoxysulfanylbenzoate;2-cyclohexylethyl 3-(3-cyclohexylpropanoyloxy)-5-oxidoperoxysulfanylbenzoate;2-cyclohexylethylsulfanylmethyl 4-oxidoperoxysulfanylbenzoate;cyclohexyloxymethyl 4-oxidoperoxysulfanylbenzoate?
The InChIKey is FMULQBSHZCBXDG-UHFFFAOYSA-H. The full InChI is InChI=1S/C24H32O7S.C24H34O7S.C21H32O7S.C17H24O5S.C16H22O5S2.C14H18O6S/c25-23(9-7-16-4-2-1-3-5-16)29-21-12-19(13-22(14-21)32-31-30-27)24(26)28-15-20-11-17-6-8-18(20)10-17;25-23(12-11-18-7-3-1-4-8-18)29-21-15-20(16-22(17-21)32-31-30-27)24(26)28-14-13-19-9-5-2-6-10-19;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;18-17(15-9-11-16(12-10-15)23-22-21-19)20-13-5-4-8-14-6-2-1-3-7-14;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;15-14(18-10-17-12-4-2-1-3-5-12)11-6-8-13(9-7-11)21-20-19-16/h12-14,16-18,20,27H,1-11,15H2;15-19,27H,1-14H2;9-12,18,23H,1-8,13-17H2;9-12,14,19H,1-8,13H2;6-9,13,18H,1-5,10-12H2;6-9,12,16H,1-5,10H2/p-6.
What are the key properties of 2-bicyclo[2.2.1]heptanylmethyl 3-(3-cyclohexylpropanoyloxy)-5-oxidoperoxysulfanylbenzoate;2-[2-(4-cyclohexylbutoxy)ethoxy]ethyl 4-oxidoperoxysulfanylbenzoate;4-cyclohexylbutyl 4-oxidoperoxysulfanylbenzoate;2-cyclohexylethyl 3-(3-cyclohexylpropanoyloxy)-5-oxidoperoxysulfanylbenzoate;2-cyclohexylethylsulfanylmethyl 4-oxidoperoxysulfanylbenzoate;cyclohexyloxymethyl 4-oxidoperoxysulfanylbenzoate?
2-bicyclo[2.2.1]heptanylmethyl 3-(3-cyclohexylpropanoyloxy)-5-oxidoperoxysulfanylbenzoate;2-[2-(4-cyclohexylbutoxy)ethoxy]ethyl 4-oxidoperoxysulfanylbenzoate;4-cyclohexylbutyl 4-oxidoperoxysulfanylbenzoate;2-cyclohexylethyl 3-(3-cyclohexylpropanoyloxy)-5-oxidoperoxysulfanylbenzoate;2-cyclohexylethylsulfanylmethyl 4-oxidoperoxysulfanylbenzoate;cyclohexyloxymethyl 4-oxidoperoxysulfanylbenzoate has a molecular weight of 2366.96 g/mol, XLogP of 23.88, 61 rotatable bonds, 0 hydrogen bond donors, and 44 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bicyclo[2.2.1]heptanylmethyl 3-(3-cyclohexylpropanoyloxy)-5-oxidoperoxysulfanylbenzoate;2-[2-(4-cyclohexylbutoxy)ethoxy]ethyl 4-oxidoperoxysulfanylbenzoate;4-cyclohexylbutyl 4-oxidoperoxysulfanylbenzoate;2-cyclohexylethyl 3-(3-cyclohexylpropanoyloxy)-5-oxidoperoxysulfanylbenzoate;2-cyclohexylethylsulfanylmethyl 4-oxidoperoxysulfanylbenzoate;cyclohexyloxymethyl 4-oxidoperoxysulfanylbenzoate is sourced from PubChem (CID 158079698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).