5-chloro-3-(6-phenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine;ethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methylcyclohex-3-ene-1-carboxylate;ethyl 1,4-dioxaspiro[4.5]decane-8-carboxylate;ethyl 8-methyl-1,4-dioxaspiro[4.5]decane-8-carboxylate;ethyl 1-methyl-4-oxocyclohexane-1-carboxylate;ethyl 1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1-carboxylate;ethyl 1-methyl-4-(trifluoromethylsulfonyloxy)cyclohex-3-ene-1-carboxylate

C128H191BClF3N10O26SSi4 — CID 159888961

IUPAC5-chloro-3-(6-phenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine;ethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methylcyclohex-3-ene-1-carboxylate;ethyl 1,4-dioxaspiro[4.5]decane-8-carboxylate;ethyl 8-methyl-1,4-dioxaspiro[4.5]decane-8-carboxylate;ethyl 1-methyl-4-oxocyclohexane-1-carboxylate;ethyl 1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1-carboxylate;ethyl 1-methyl-4-(trifluoromethylsulfonyloxy)cyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1(C)CC=C(B2OC(C)(C)C(C)(C)O2)CC1.CCOC(=O)C1(C)CC=C(OS(=O)(=O)C(F)(F)F)CC1.CCOC(=O)C1(C)CC=C(c2cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n3ncc(-c4ccc(-c5ccccc5)nc4)c3n2)CC1.CCOC(=O)C1(C)CCC(=O)CC1.CCOC(=O)C1(C)CCC2(CC1)OCCO2.CCOC(=O)C1CCC2(CC1)OCCO2.C[Si](C)(C)CCOCN(COCC[Si](C)(C)C)c1cc(Cl)nc2c(-c3ccc(-c4ccccc4)nc3)cnn12
InChIInChI=1S/C39H55N5O4Si2.C29H40ClN5O2Si2.C16H27BO4.C12H20O4.C11H15F3O5S.C11H18O4.C10H16O3/c1-9-48-38(45)39(2)19-17-31(18-20-39)35-25-36(43(28-46-21-23-49(3,4)5)29-47-22-24-50(6,7)8)44-37(42-35)33(27-41-44)32-15-16-34(40-26-32)30-13-11-10-12-14-30;1-38(2,3)16-14-36-21-34(22-37-15-17-39(4,5)6)28-18-27(30)33-29-25(20-32-35(28)29)24-12-13-26(31-19-24)23-10-8-7-9-11-23;1-7-19-13(18)16(6)10-8-12(9-11-16)17-20-14(2,3)15(4,5)21-17;1-3-14-10(13)11(2)4-6-12(7-5-11)15-8-9-16-12;1-3-18-9(15)10(2)6-4-8(5-7-10)19-20(16,17)11(12,13)14;1-2-13-10(12)9-3-5-11(6-4-9)14-7-8-15-11;1-3-13-9(12)10(2)6-4-8(11)5-7-10/h10-17,25-27H,9,18-24,28-29H2,1-8H3;7-13,18-20H,14-17,21-22H2,1-6H3;8H,7,9-11H2,1-6H3;3-9H2,1-2H3;4H,3,5-7H2,1-2H3;9H,2-8H2,1H3;3-7H2,1-2H3
InChIKeyNUMPVZCREIVYJE-UHFFFAOYSA-N
MW2533.65 g/mol
LogP27.41
Rot. Bonds42

About 5-chloro-3-(6-phenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine;ethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methylcyclohex-3-ene-1-carboxylate;ethyl 1,4-dioxaspiro[4.5]decane-8-carboxylate;ethyl 8-methyl-1,4-dioxaspiro[4.5]decane-8-carboxylate;ethyl 1-methyl-4-oxocyclohexane-1-carboxylate;ethyl 1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1-carboxylate;ethyl 1-methyl-4-(trifluoromethylsulfonyloxy)cyclohex-3-ene-1-carboxylate

5-chloro-3-(6-phenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine;ethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methylcyclohex-3-ene-1-carboxylate;ethyl 1,4-dioxaspiro[4.5]decane-8-carboxylate;ethyl 8-methyl-1,4-dioxaspiro[4.5]decane-8-carboxylate;ethyl 1-methyl-4-oxocyclohexane-1-carboxylate;ethyl 1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1-carboxylate;ethyl 1-methyl-4-(trifluoromethylsulfonyloxy)cyclohex-3-ene-1-carboxylate (PubChem CID 159888961) has the molecular formula C128H191BClF3N10O26SSi4 and a molecular weight of 2533.65 g/mol. Its IUPAC name is 5-chloro-3-(6-phenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine;ethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methylcyclohex-3-ene-1-carboxylate;ethyl 1,4-dioxaspiro[4.5]decane-8-carboxylate;ethyl 8-methyl-1,4-dioxaspiro[4.5]decane-8-carboxylate;ethyl 1-methyl-4-oxocyclohexane-1-carboxylate;ethyl 1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1-carboxylate;ethyl 1-methyl-4-(trifluoromethylsulfonyloxy)cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Name5-chloro-3-(6-phenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine;ethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methylcyclohex-3-ene-1-carboxylate;ethyl 1,4-dioxaspiro[4.5]decane-8-carboxylate;ethyl 8-methyl-1,4-dioxaspiro[4.5]decane-8-carboxylate;ethyl 1-methyl-4-oxocyclohexane-1-carboxylate;ethyl 1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1-carboxylate;ethyl 1-methyl-4-(trifluoromethylsulfonyloxy)cyclohex-3-ene-1-carboxylate
PubChem CID159888961
Molecular FormulaC128H191BClF3N10O26SSi4
Molecular Weight2533.65 g/mol
Exact Mass2531.25
IUPAC Name5-chloro-3-(6-phenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine;ethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methylcyclohex-3-ene-1-carboxylate;ethyl 1,4-dioxaspiro[4.5]decane-8-carboxylate;ethyl 8-methyl-1,4-dioxaspiro[4.5]decane-8-carboxylate;ethyl 1-methyl-4-oxocyclohexane-1-carboxylate;ethyl 1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1-carboxylate;ethyl 1-methyl-4-(trifluoromethylsulfonyloxy)cyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1(C)CC=C(B2OC(C)(C)C(C)(C)O2)CC1.CCOC(=O)C1(C)CC=C(OS(=O)(=O)C(F)(F)F)CC1.CCOC(=O)C1(C)CC=C(c2cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n3ncc(-c4ccc(-c5ccccc5)nc4)c3n2)CC1.CCOC(=O)C1(C)CCC(=O)CC1.CCOC(=O)C1(C)CCC2(CC1)OCCO2.CCOC(=O)C1CCC2(CC1)OCCO2.C[Si](C)(C)CCOCN(COCC[Si](C)(C)C)c1cc(Cl)nc2c(-c3ccc(-c4ccccc4)nc3)cnn12
InChIInChI=1S/C39H55N5O4Si2.C29H40ClN5O2Si2.C16H27BO4.C12H20O4.C11H15F3O5S.C11H18O4.C10H16O3/c1-9-48-38(45)39(2)19-17-31(18-20-39)35-25-36(43(28-46-21-23-49(3,4)5)29-47-22-24-50(6,7)8)44-37(42-35)33(27-41-44)32-15-16-34(40-26-32)30-13-11-10-12-14-30;1-38(2,3)16-14-36-21-34(22-37-15-17-39(4,5)6)28-18-27(30)33-29-25(20-32-35(28)29)24-12-13-26(31-19-24)23-10-8-7-9-11-23;1-7-19-13(18)16(6)10-8-12(9-11-16)17-20-14(2,3)15(4,5)21-17;1-3-14-10(13)11(2)4-6-12(7-5-11)15-8-9-16-12;1-3-18-9(15)10(2)6-4-8(5-7-10)19-20(16,17)11(12,13)14;1-2-13-10(12)9-3-5-11(6-4-9)14-7-8-15-11;1-3-13-9(12)10(2)6-4-8(11)5-7-10/h10-17,25-27H,9,18-24,28-29H2,1-8H3;7-13,18-20H,14-17,21-22H2,1-6H3;8H,7,9-11H2,1-6H3;3-9H2,1-2H3;4H,3,5-7H2,1-2H3;9H,2-8H2,1H3;3-7H2,1-2H3
InChIKeyNUMPVZCREIVYJE-UHFFFAOYSA-N
XLogP27.41
TPSA403.18 Ų
H-Bond Donors
H-Bond Acceptors36
Rotatable Bonds42
Heavy Atoms174
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002533.65
LogP ≤ 527.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 5-chloro-3-(6-phenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine;ethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methylcyclohex-3-ene-1-carboxylate;ethyl 1,4-dioxaspiro[4.5]decane-8-carboxylate;ethyl 8-methyl-1,4-dioxaspiro[4.5]decane-8-carboxylate;ethyl 1-methyl-4-oxocyclohexane-1-carboxylate;ethyl 1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1-carboxylate;ethyl 1-methyl-4-(trifluoromethylsulfonyloxy)cyclohex-3-ene-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-(6-phenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine;ethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methylcyclohex-3-ene-1-carboxylate;ethyl 1,4-dioxaspiro[4.5]decane-8-carboxylate;ethyl 8-methyl-1,4-dioxaspiro[4.5]decane-8-carboxylate;ethyl 1-methyl-4-oxocyclohexane-1-carboxylate;ethyl 1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1-carboxylate;ethyl 1-methyl-4-(trifluoromethylsulfonyloxy)cyclohex-3-ene-1-carboxylate?
The IUPAC name of 5-chloro-3-(6-phenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine;ethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methylcyclohex-3-ene-1-carboxylate;ethyl 1,4-dioxaspiro[4.5]decane-8-carboxylate;ethyl 8-methyl-1,4-dioxaspiro[4.5]decane-8-carboxylate;ethyl 1-methyl-4-oxocyclohexane-1-carboxylate;ethyl 1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1-carboxylate;ethyl 1-methyl-4-(trifluoromethylsulfonyloxy)cyclohex-3-ene-1-carboxylate (CID 159888961) is 5-chloro-3-(6-phenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine;ethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methylcyclohex-3-ene-1-carboxylate;ethyl 1,4-dioxaspiro[4.5]decane-8-carboxylate;ethyl 8-methyl-1,4-dioxaspiro[4.5]decane-8-carboxylate;ethyl 1-methyl-4-oxocyclohexane-1-carboxylate;ethyl 1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1-carboxylate;ethyl 1-methyl-4-(trifluoromethylsulfonyloxy)cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for 5-chloro-3-(6-phenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine;ethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methylcyclohex-3-ene-1-carboxylate;ethyl 1,4-dioxaspiro[4.5]decane-8-carboxylate;ethyl 8-methyl-1,4-dioxaspiro[4.5]decane-8-carboxylate;ethyl 1-methyl-4-oxocyclohexane-1-carboxylate;ethyl 1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1-carboxylate;ethyl 1-methyl-4-(trifluoromethylsulfonyloxy)cyclohex-3-ene-1-carboxylate?
The canonical SMILES for 5-chloro-3-(6-phenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine;ethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methylcyclohex-3-ene-1-carboxylate;ethyl 1,4-dioxaspiro[4.5]decane-8-carboxylate;ethyl 8-methyl-1,4-dioxaspiro[4.5]decane-8-carboxylate;ethyl 1-methyl-4-oxocyclohexane-1-carboxylate;ethyl 1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1-carboxylate;ethyl 1-methyl-4-(trifluoromethylsulfonyloxy)cyclohex-3-ene-1-carboxylate is CCOC(=O)C1(C)CC=C(B2OC(C)(C)C(C)(C)O2)CC1.CCOC(=O)C1(C)CC=C(OS(=O)(=O)C(F)(F)F)CC1.CCOC(=O)C1(C)CC=C(c2cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n3ncc(-c4ccc(-c5ccccc5)nc4)c3n2)CC1.CCOC(=O)C1(C)CCC(=O)CC1.CCOC(=O)C1(C)CCC2(CC1)OCCO2.CCOC(=O)C1CCC2(CC1)OCCO2.C[Si](C)(C)CCOCN(COCC[Si](C)(C)C)c1cc(Cl)nc2c(-c3ccc(-c4ccccc4)nc3)cnn12.
What is the InChIKey of 5-chloro-3-(6-phenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine;ethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methylcyclohex-3-ene-1-carboxylate;ethyl 1,4-dioxaspiro[4.5]decane-8-carboxylate;ethyl 8-methyl-1,4-dioxaspiro[4.5]decane-8-carboxylate;ethyl 1-methyl-4-oxocyclohexane-1-carboxylate;ethyl 1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1-carboxylate;ethyl 1-methyl-4-(trifluoromethylsulfonyloxy)cyclohex-3-ene-1-carboxylate?
The InChIKey is NUMPVZCREIVYJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H55N5O4Si2.C29H40ClN5O2Si2.C16H27BO4.C12H20O4.C11H15F3O5S.C11H18O4.C10H16O3/c1-9-48-38(45)39(2)19-17-31(18-20-39)35-25-36(43(28-46-21-23-49(3,4)5)29-47-22-24-50(6,7)8)44-37(42-35)33(27-41-44)32-15-16-34(40-26-32)30-13-11-10-12-14-30;1-38(2,3)16-14-36-21-34(22-37-15-17-39(4,5)6)28-18-27(30)33-29-25(20-32-35(28)29)24-12-13-26(31-19-24)23-10-8-7-9-11-23;1-7-19-13(18)16(6)10-8-12(9-11-16)17-20-14(2,3)15(4,5)21-17;1-3-14-10(13)11(2)4-6-12(7-5-11)15-8-9-16-12;1-3-18-9(15)10(2)6-4-8(5-7-10)19-20(16,17)11(12,13)14;1-2-13-10(12)9-3-5-11(6-4-9)14-7-8-15-11;1-3-13-9(12)10(2)6-4-8(11)5-7-10/h10-17,25-27H,9,18-24,28-29H2,1-8H3;7-13,18-20H,14-17,21-22H2,1-6H3;8H,7,9-11H2,1-6H3;3-9H2,1-2H3;4H,3,5-7H2,1-2H3;9H,2-8H2,1H3;3-7H2,1-2H3.
What are the key properties of 5-chloro-3-(6-phenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine;ethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methylcyclohex-3-ene-1-carboxylate;ethyl 1,4-dioxaspiro[4.5]decane-8-carboxylate;ethyl 8-methyl-1,4-dioxaspiro[4.5]decane-8-carboxylate;ethyl 1-methyl-4-oxocyclohexane-1-carboxylate;ethyl 1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1-carboxylate;ethyl 1-methyl-4-(trifluoromethylsulfonyloxy)cyclohex-3-ene-1-carboxylate?
5-chloro-3-(6-phenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine;ethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methylcyclohex-3-ene-1-carboxylate;ethyl 1,4-dioxaspiro[4.5]decane-8-carboxylate;ethyl 8-methyl-1,4-dioxaspiro[4.5]decane-8-carboxylate;ethyl 1-methyl-4-oxocyclohexane-1-carboxylate;ethyl 1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1-carboxylate;ethyl 1-methyl-4-(trifluoromethylsulfonyloxy)cyclohex-3-ene-1-carboxylate has a molecular weight of 2533.65 g/mol, XLogP of 27.41, 42 rotatable bonds, 0 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-(6-phenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine;ethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methylcyclohex-3-ene-1-carboxylate;ethyl 1,4-dioxaspiro[4.5]decane-8-carboxylate;ethyl 8-methyl-1,4-dioxaspiro[4.5]decane-8-carboxylate;ethyl 1-methyl-4-oxocyclohexane-1-carboxylate;ethyl 1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1-carboxylate;ethyl 1-methyl-4-(trifluoromethylsulfonyloxy)cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 159888961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).