4-[4-(2-bicyclo[2.2.1]heptanyl)benzoyl]oxy-2,5-di(propan-2-yl)benzenesulfonate;4-(4-tert-butylbenzoyl)oxy-2,6-di(propan-2-yl)benzenesulfonate;4-(4-cyclododecylphenyl)sulfonyloxy-2,6-di(propan-2-yl)benzenesulfonate;4-(4-cyclohexylbenzoyl)oxy-2,5-di(propan-2-yl)benzenesulfonate;4-(3,5-ditert-butylphenyl)sulfonyloxy-2,6-di(propan-2-yl)benzenesulfonate;2,6-di(propan-2-yl)-4-[2,4,6-tris(2-bicyclo[2.2.1]heptanyl)benzoyl]oxybenzenesulfonate

C170H222O32S8-6 — CID 167561708

About 4-[4-(2-bicyclo[2.2.1]heptanyl)benzoyl]oxy-2,5-di(propan-2-yl)benzenesulfonate;4-(4-tert-butylbenzoyl)oxy-2,6-di(propan-2-yl)benzenesulfonate;4-(4-cyclododecylphenyl)sulfonyloxy-2,6-di(propan-2-yl)benzenesulfonate;4-(4-cyclohexylbenzoyl)oxy-2,5-di(propan-2-yl)benzenesulfonate;4-(3,5-ditert-butylphenyl)sulfonyloxy-2,6-di(propan-2-yl)benzenesulfonate;2,6-di(propan-2-yl)-4-[2,4,6-tris(2-bicyclo[2.2.1]heptanyl)benzoyl]oxybenzenesulfonate

4-[4-(2-bicyclo[2.2.1]heptanyl)benzoyl]oxy-2,5-di(propan-2-yl)benzenesulfonate;4-(4-tert-butylbenzoyl)oxy-2,6-di(propan-2-yl)benzenesulfonate;4-(4-cyclododecylphenyl)sulfonyloxy-2,6-di(propan-2-yl)benzenesulfonate;4-(4-cyclohexylbenzoyl)oxy-2,5-di(propan-2-yl)benzenesulfonate;4-(3,5-ditert-butylphenyl)sulfonyloxy-2,6-di(propan-2-yl)benzenesulfonate;2,6-di(propan-2-yl)-4-[2,4,6-tris(2-bicyclo[2.2.1]heptanyl)benzoyl]oxybenzenesulfonate (PubChem CID 167561708) has the molecular formula C170H222O32S8-6 and a molecular weight of 3034.15 g/mol. Its IUPAC name is 4-[4-(2-bicyclo[2.2.1]heptanyl)benzoyl]oxy-2,5-di(propan-2-yl)benzenesulfonate;4-(4-tert-butylbenzoyl)oxy-2,6-di(propan-2-yl)benzenesulfonate;4-(4-cyclododecylphenyl)sulfonyloxy-2,6-di(propan-2-yl)benzenesulfonate;4-(4-cyclohexylbenzoyl)oxy-2,5-di(propan-2-yl)benzenesulfonate;4-(3,5-ditert-butylphenyl)sulfonyloxy-2,6-di(propan-2-yl)benzenesulfonate;2,6-di(propan-2-yl)-4-[2,4,6-tris(2-bicyclo[2.2.1]heptanyl)benzoyl]oxybenzenesulfonate.

Molecular Properties

• Compound Name: 4-[4-(2-bicyclo[2.2.1]heptanyl)benzoyl]oxy-2,5-di(propan-2-yl)benzenesulfonate;4-(4-tert-butylbenzoyl)oxy-2,6-di(propan-2-yl)benzenesulfonate;4-(4-cyclododecylphenyl)sulfonyloxy-2,6-di(propan-2-yl)benzenesulfonate;4-(4-cyclohexylbenzoyl)oxy-2,5-di(propan-2-yl)benzenesulfonate;4-(3,5-ditert-butylphenyl)sulfonyloxy-2,6-di(propan-2-yl)benzenesulfonate;2,6-di(propan-2-yl)-4-[2,4,6-tris(2-bicyclo[2.2.1]heptanyl)benzoyl]oxybenzenesulfonate
• PubChem CID: 167561708
• Molecular Formula: C170H222O32S8-6
• Molecular Weight: 3034.15 g/mol
• Exact Mass: 3031.35
• IUPAC Name: 4-[4-(2-bicyclo[2.2.1]heptanyl)benzoyl]oxy-2,5-di(propan-2-yl)benzenesulfonate;4-(4-tert-butylbenzoyl)oxy-2,6-di(propan-2-yl)benzenesulfonate;4-(4-cyclododecylphenyl)sulfonyloxy-2,6-di(propan-2-yl)benzenesulfonate;4-(4-cyclohexylbenzoyl)oxy-2,5-di(propan-2-yl)benzenesulfonate;4-(3,5-ditert-butylphenyl)sulfonyloxy-2,6-di(propan-2-yl)benzenesulfonate;2,6-di(propan-2-yl)-4-[2,4,6-tris(2-bicyclo[2.2.1]heptanyl)benzoyl]oxybenzenesulfonate
• SMILES: CC(C)c1cc(OC(=O)c2c(C3CC4CCC3C4)cc(C3CC4CCC3C4)cc2C2CC3CCC2C3)cc(C(C)C)c1S(=O)(=O)[O-].CC(C)c1cc(OC(=O)c2ccc(C(C)(C)C)cc2)cc(C(C)C)c1S(=O)(=O)[O-].CC(C)c1cc(OS(=O)(=O)c2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc(C(C)C)c1S(=O)(=O)[O-].CC(C)c1cc(OS(=O)(=O)c2ccc(C3CCCCCCCCCCC3)cc2)cc(C(C)C)c1S(=O)(=O)[O-].CC(C)c1cc(S(=O)(=O)[O-])c(C(C)C)cc1OC(=O)c1ccc(C2CC3CCC2C3)cc1.CC(C)c1cc(S(=O)(=O)[O-])c(C(C)C)cc1OC(=O)c1ccc(C2CCCCC2)cc1
• InChI: InChI=1S/C40H52O5S.C30H44O6S2.C26H38O6S2.C26H32O5S.C25H32O5S.C23H30O5S/c1-21(2)31-19-30(20-32(22(3)4)39(31)46(42,43)44)45-40(41)38-36(34-15-24-6-9-27(34)12-24)17-29(33-14-23-5-8-26(33)11-23)18-37(38)35-16-25-7-10-28(35)13-25;1-22(2)28-20-26(21-29(23(3)4)30(28)37(31,32)33)36-38(34,35)27-18-16-25(17-19-27)24-14-12-10-8-6-5-7-9-11-13-15-24;1-16(2)22-14-20(15-23(17(3)4)24(22)33(27,28)29)32-34(30,31)21-12-18(25(5,6)7)11-19(13-21)26(8,9)10;1-15(2)21-14-25(32(28,29)30)22(16(3)4)13-24(21)31-26(27)19-9-7-18(8-10-19)23-12-17-5-6-20(23)11-17;1-16(2)21-15-24(31(27,28)29)22(17(3)4)14-23(21)30-25(26)20-12-10-19(11-13-20)18-8-6-5-7-9-18;1-14(2)19-12-18(13-20(15(3)4)21(19)29(25,26)27)28-22(24)16-8-10-17(11-9-16)23(5,6)7/h17-28,33-35H,5-16H2,1-4H3,(H,42,43,44);16-24H,5-15H2,1-4H3,(H,31,32,33);11-17H,1-10H3,(H,27,28,29);7-10,13-17,20,23H,5-6,11-12H2,1-4H3,(H,28,29,30);10-18H,5-9H2,1-4H3,(H,27,28,29);8-15H,1-7H3,(H,25,26,27)/p-6
• InChIKey: DSYVBDFHQQGJTC-UHFFFAOYSA-H
• XLogP: 41.38
• TPSA: 535.14 Ų
• H-Bond Acceptors: 32
• Rotatable Bonds: 38
• Heavy Atoms: 210
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3034.15
LogP ≤ 5	41.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-bicyclo[2.2.1]heptanyl)benzoyl]oxy-2,5-di(propan-2-yl)benzenesulfonate;4-(4-tert-butylbenzoyl)oxy-2,6-di(propan-2-yl)benzenesulfonate;4-(4-cyclododecylphenyl)sulfonyloxy-2,6-di(propan-2-yl)benzenesulfonate;4-(4-cyclohexylbenzoyl)oxy-2,5-di(propan-2-yl)benzenesulfonate;4-(3,5-ditert-butylphenyl)sulfonyloxy-2,6-di(propan-2-yl)benzenesulfonate;2,6-di(propan-2-yl)-4-[2,4,6-tris(2-bicyclo[2.2.1]heptanyl)benzoyl]oxybenzenesulfonate?

The IUPAC name of 4-[4-(2-bicyclo[2.2.1]heptanyl)benzoyl]oxy-2,5-di(propan-2-yl)benzenesulfonate;4-(4-tert-butylbenzoyl)oxy-2,6-di(propan-2-yl)benzenesulfonate;4-(4-cyclododecylphenyl)sulfonyloxy-2,6-di(propan-2-yl)benzenesulfonate;4-(4-cyclohexylbenzoyl)oxy-2,5-di(propan-2-yl)benzenesulfonate;4-(3,5-ditert-butylphenyl)sulfonyloxy-2,6-di(propan-2-yl)benzenesulfonate;2,6-di(propan-2-yl)-4-[2,4,6-tris(2-bicyclo[2.2.1]heptanyl)benzoyl]oxybenzenesulfonate (CID 167561708) is 4-[4-(2-bicyclo[2.2.1]heptanyl)benzoyl]oxy-2,5-di(propan-2-yl)benzenesulfonate;4-(4-tert-butylbenzoyl)oxy-2,6-di(propan-2-yl)benzenesulfonate;4-(4-cyclododecylphenyl)sulfonyloxy-2,6-di(propan-2-yl)benzenesulfonate;4-(4-cyclohexylbenzoyl)oxy-2,5-di(propan-2-yl)benzenesulfonate;4-(3,5-ditert-butylphenyl)sulfonyloxy-2,6-di(propan-2-yl)benzenesulfonate;2,6-di(propan-2-yl)-4-[2,4,6-tris(2-bicyclo[2.2.1]heptanyl)benzoyl]oxybenzenesulfonate.

What is the SMILES notation for 4-[4-(2-bicyclo[2.2.1]heptanyl)benzoyl]oxy-2,5-di(propan-2-yl)benzenesulfonate;4-(4-tert-butylbenzoyl)oxy-2,6-di(propan-2-yl)benzenesulfonate;4-(4-cyclododecylphenyl)sulfonyloxy-2,6-di(propan-2-yl)benzenesulfonate;4-(4-cyclohexylbenzoyl)oxy-2,5-di(propan-2-yl)benzenesulfonate;4-(3,5-ditert-butylphenyl)sulfonyloxy-2,6-di(propan-2-yl)benzenesulfonate;2,6-di(propan-2-yl)-4-[2,4,6-tris(2-bicyclo[2.2.1]heptanyl)benzoyl]oxybenzenesulfonate?

The canonical SMILES for 4-[4-(2-bicyclo[2.2.1]heptanyl)benzoyl]oxy-2,5-di(propan-2-yl)benzenesulfonate;4-(4-tert-butylbenzoyl)oxy-2,6-di(propan-2-yl)benzenesulfonate;4-(4-cyclododecylphenyl)sulfonyloxy-2,6-di(propan-2-yl)benzenesulfonate;4-(4-cyclohexylbenzoyl)oxy-2,5-di(propan-2-yl)benzenesulfonate;4-(3,5-ditert-butylphenyl)sulfonyloxy-2,6-di(propan-2-yl)benzenesulfonate;2,6-di(propan-2-yl)-4-[2,4,6-tris(2-bicyclo[2.2.1]heptanyl)benzoyl]oxybenzenesulfonate is CC(C)c1cc(OC(=O)c2c(C3CC4CCC3C4)cc(C3CC4CCC3C4)cc2C2CC3CCC2C3)cc(C(C)C)c1S(=O)(=O)[O-].CC(C)c1cc(OC(=O)c2ccc(C(C)(C)C)cc2)cc(C(C)C)c1S(=O)(=O)[O-].CC(C)c1cc(OS(=O)(=O)c2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc(C(C)C)c1S(=O)(=O)[O-].CC(C)c1cc(OS(=O)(=O)c2ccc(C3CCCCCCCCCCC3)cc2)cc(C(C)C)c1S(=O)(=O)[O-].CC(C)c1cc(S(=O)(=O)[O-])c(C(C)C)cc1OC(=O)c1ccc(C2CC3CCC2C3)cc1.CC(C)c1cc(S(=O)(=O)[O-])c(C(C)C)cc1OC(=O)c1ccc(C2CCCCC2)cc1.

What is the InChIKey of 4-[4-(2-bicyclo[2.2.1]heptanyl)benzoyl]oxy-2,5-di(propan-2-yl)benzenesulfonate;4-(4-tert-butylbenzoyl)oxy-2,6-di(propan-2-yl)benzenesulfonate;4-(4-cyclododecylphenyl)sulfonyloxy-2,6-di(propan-2-yl)benzenesulfonate;4-(4-cyclohexylbenzoyl)oxy-2,5-di(propan-2-yl)benzenesulfonate;4-(3,5-ditert-butylphenyl)sulfonyloxy-2,6-di(propan-2-yl)benzenesulfonate;2,6-di(propan-2-yl)-4-[2,4,6-tris(2-bicyclo[2.2.1]heptanyl)benzoyl]oxybenzenesulfonate?

The InChIKey is DSYVBDFHQQGJTC-UHFFFAOYSA-H. The full InChI is InChI=1S/C40H52O5S.C30H44O6S2.C26H38O6S2.C26H32O5S.C25H32O5S.C23H30O5S/c1-21(2)31-19-30(20-32(22(3)4)39(31)46(42,43)44)45-40(41)38-36(34-15-24-6-9-27(34)12-24)17-29(33-14-23-5-8-26(33)11-23)18-37(38)35-16-25-7-10-28(35)13-25;1-22(2)28-20-26(21-29(23(3)4)30(28)37(31,32)33)36-38(34,35)27-18-16-25(17-19-27)24-14-12-10-8-6-5-7-9-11-13-15-24;1-16(2)22-14-20(15-23(17(3)4)24(22)33(27,28)29)32-34(30,31)21-12-18(25(5,6)7)11-19(13-21)26(8,9)10;1-15(2)21-14-25(32(28,29)30)22(16(3)4)13-24(21)31-26(27)19-9-7-18(8-10-19)23-12-17-5-6-20(23)11-17;1-16(2)21-15-24(31(27,28)29)22(17(3)4)14-23(21)30-25(26)20-12-10-19(11-13-20)18-8-6-5-7-9-18;1-14(2)19-12-18(13-20(15(3)4)21(19)29(25,26)27)28-22(24)16-8-10-17(11-9-16)23(5,6)7/h17-28,33-35H,5-16H2,1-4H3,(H,42,43,44);16-24H,5-15H2,1-4H3,(H,31,32,33);11-17H,1-10H3,(H,27,28,29);7-10,13-17,20,23H,5-6,11-12H2,1-4H3,(H,28,29,30);10-18H,5-9H2,1-4H3,(H,27,28,29);8-15H,1-7H3,(H,25,26,27)/p-6.

What are the key properties of 4-[4-(2-bicyclo[2.2.1]heptanyl)benzoyl]oxy-2,5-di(propan-2-yl)benzenesulfonate;4-(4-tert-butylbenzoyl)oxy-2,6-di(propan-2-yl)benzenesulfonate;4-(4-cyclododecylphenyl)sulfonyloxy-2,6-di(propan-2-yl)benzenesulfonate;4-(4-cyclohexylbenzoyl)oxy-2,5-di(propan-2-yl)benzenesulfonate;4-(3,5-ditert-butylphenyl)sulfonyloxy-2,6-di(propan-2-yl)benzenesulfonate;2,6-di(propan-2-yl)-4-[2,4,6-tris(2-bicyclo[2.2.1]heptanyl)benzoyl]oxybenzenesulfonate?

4-[4-(2-bicyclo[2.2.1]heptanyl)benzoyl]oxy-2,5-di(propan-2-yl)benzenesulfonate;4-(4-tert-butylbenzoyl)oxy-2,6-di(propan-2-yl)benzenesulfonate;4-(4-cyclododecylphenyl)sulfonyloxy-2,6-di(propan-2-yl)benzenesulfonate;4-(4-cyclohexylbenzoyl)oxy-2,5-di(propan-2-yl)benzenesulfonate;4-(3,5-ditert-butylphenyl)sulfonyloxy-2,6-di(propan-2-yl)benzenesulfonate;2,6-di(propan-2-yl)-4-[2,4,6-tris(2-bicyclo[2.2.1]heptanyl)benzoyl]oxybenzenesulfonate has a molecular weight of 3034.15 g/mol, XLogP of 41.38, 38 rotatable bonds, 0 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(2-bicyclo[2.2.1]heptanyl)benzoyl]oxy-2,5-di(propan-2-yl)benzenesulfonate;4-(4-tert-butylbenzoyl)oxy-2,6-di(propan-2-yl)benzenesulfonate;4-(4-cyclododecylphenyl)sulfonyloxy-2,6-di(propan-2-yl)benzenesulfonate;4-(4-cyclohexylbenzoyl)oxy-2,5-di(propan-2-yl)benzenesulfonate;4-(3,5-ditert-butylphenyl)sulfonyloxy-2,6-di(propan-2-yl)benzenesulfonate;2,6-di(propan-2-yl)-4-[2,4,6-tris(2-bicyclo[2.2.1]heptanyl)benzoyl]oxybenzenesulfonate is sourced from PubChem (CID 167561708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).