4-[4-(2-bicyclo[2.2.1]heptanyl)benzoyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonate;4-[2,4,6-tris(2-bicyclo[2.2.1]heptanyl)benzoyl]oxybenzenesulfonate;4-[2,4,6-tris(7,7-dimethyl-2-bicyclo[2.2.1]heptanyl)phenyl]sulfonyloxybenzenesulfonate;4-[2,4,6-tris(7-oxabicyclo[2.2.1]heptan-2-yl)benzoyl]oxybenzenesulfonate;4-[2,4,6-tris(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)phenyl]sulfonyloxybenzenesulfonate

C176H207O30S7-5 — CID 163954386

About 4-[4-(2-bicyclo[2.2.1]heptanyl)benzoyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonate;4-[2,4,6-tris(2-bicyclo[2.2.1]heptanyl)benzoyl]oxybenzenesulfonate;4-[2,4,6-tris(7,7-dimethyl-2-bicyclo[2.2.1]heptanyl)phenyl]sulfonyloxybenzenesulfonate;4-[2,4,6-tris(7-oxabicyclo[2.2.1]heptan-2-yl)benzoyl]oxybenzenesulfonate;4-[2,4,6-tris(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)phenyl]sulfonyloxybenzenesulfonate

4-[4-(2-bicyclo[2.2.1]heptanyl)benzoyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonate;4-[2,4,6-tris(2-bicyclo[2.2.1]heptanyl)benzoyl]oxybenzenesulfonate;4-[2,4,6-tris(7,7-dimethyl-2-bicyclo[2.2.1]heptanyl)phenyl]sulfonyloxybenzenesulfonate;4-[2,4,6-tris(7-oxabicyclo[2.2.1]heptan-2-yl)benzoyl]oxybenzenesulfonate;4-[2,4,6-tris(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)phenyl]sulfonyloxybenzenesulfonate (PubChem CID 163954386) has the molecular formula C176H207O30S7-5 and a molecular weight of 3027.03 g/mol. Its IUPAC name is 4-[4-(2-bicyclo[2.2.1]heptanyl)benzoyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonate;4-[2,4,6-tris(2-bicyclo[2.2.1]heptanyl)benzoyl]oxybenzenesulfonate;4-[2,4,6-tris(7,7-dimethyl-2-bicyclo[2.2.1]heptanyl)phenyl]sulfonyloxybenzenesulfonate;4-[2,4,6-tris(7-oxabicyclo[2.2.1]heptan-2-yl)benzoyl]oxybenzenesulfonate;4-[2,4,6-tris(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)phenyl]sulfonyloxybenzenesulfonate.

Molecular Properties

• Compound Name: 4-[4-(2-bicyclo[2.2.1]heptanyl)benzoyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonate;4-[2,4,6-tris(2-bicyclo[2.2.1]heptanyl)benzoyl]oxybenzenesulfonate;4-[2,4,6-tris(7,7-dimethyl-2-bicyclo[2.2.1]heptanyl)phenyl]sulfonyloxybenzenesulfonate;4-[2,4,6-tris(7-oxabicyclo[2.2.1]heptan-2-yl)benzoyl]oxybenzenesulfonate;4-[2,4,6-tris(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)phenyl]sulfonyloxybenzenesulfonate
• PubChem CID: 163954386
• Molecular Formula: C176H207O30S7-5
• Molecular Weight: 3027.03 g/mol
• Exact Mass: 3024.27
• IUPAC Name: 4-[4-(2-bicyclo[2.2.1]heptanyl)benzoyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonate;4-[2,4,6-tris(2-bicyclo[2.2.1]heptanyl)benzoyl]oxybenzenesulfonate;4-[2,4,6-tris(7,7-dimethyl-2-bicyclo[2.2.1]heptanyl)phenyl]sulfonyloxybenzenesulfonate;4-[2,4,6-tris(7-oxabicyclo[2.2.1]heptan-2-yl)benzoyl]oxybenzenesulfonate;4-[2,4,6-tris(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)phenyl]sulfonyloxybenzenesulfonate
• SMILES: CC1(C)C2CCC1C(c1cc(C3CC4CCC3C4(C)C)c(S(=O)(=O)Oc3ccc(S(=O)(=O)[O-])cc3)c(C3CC4CCC3C4(C)C)c1)C2.Cc1cc(S(=O)(=O)[O-])c(C(C)C)cc1OC(=O)c1ccc(C2CC3CCC2C3)cc1.O=C(Oc1ccc(S(=O)(=O)[O-])cc1)c1c(C2CC3CCC2C3)cc(C2CC3CCC2C3)cc1C1CC2CCC1C2.O=C(Oc1ccc(S(=O)(=O)[O-])cc1)c1c(C2CC3CCC2O3)cc(C2CC3CCC2O3)cc1C1CC2CCC1O2.O=S(=O)([O-])c1ccc(OS(=O)(=O)c2c(C3CC4CC3C3C5CCC(C5)C43)cc(C3CC4CC3C3C5CCC(C5)C43)cc2C2CC3CC2C2C4CCC(C4)C32)cc1
• InChI: InChI=1S/C48H58O6S2.C39H52O6S2.C34H40O5S.C31H34O8S.C24H28O5S/c49-55(50,51)33-9-7-32(8-10-33)54-56(52,53)48-40(35-17-30-20-38(35)46-26-5-2-23(12-26)43(30)46)14-28(34-16-29-19-37(34)45-25-4-1-22(11-25)42(29)45)15-41(48)36-18-31-21-39(36)47-27-6-3-24(13-27)44(31)47;1-37(2)23-7-14-33(37)28(19-23)22-17-31(29-20-24-8-15-34(29)38(24,3)4)36(32(18-22)30-21-25-9-16-35(30)39(25,5)6)47(43,44)45-26-10-12-27(13-11-26)46(40,41)42;35-34(39-26-7-9-27(10-8-26)40(36,37)38)33-31(29-15-20-2-5-23(29)12-20)17-25(28-14-19-1-4-22(28)11-19)18-32(33)30-16-21-3-6-24(30)13-21;32-31(39-17-1-6-21(7-2-17)40(33,34)35)30-25(23-14-19-4-9-28(23)37-19)11-16(22-13-18-3-8-27(22)36-18)12-26(30)24-15-20-5-10-29(24)38-20;1-14(2)20-13-22(15(3)10-23(20)30(26,27)28)29-24(25)18-8-6-17(7-9-18)21-12-16-4-5-19(21)11-16/h7-10,14-15,22-27,29-31,34-39,42-47H,1-6,11-13,16-21H2,(H,49,50,51);10-13,17-18,23-25,28-30,33-35H,7-9,14-16,19-21H2,1-6H3,(H,40,41,42);7-10,17-24,28-30H,1-6,11-16H2,(H,36,37,38);1-2,6-7,11-12,18-20,22-24,27-29H,3-5,8-10,13-15H2,(H,33,34,35);6-10,13-14,16,19,21H,4-5,11-12H2,1-3H3,(H,26,27,28)/p-5
• InChIKey: SCBUFHDHCXEIFK-UHFFFAOYSA-I
• XLogP: 36.27
• TPSA: 479.33 Ų
• H-Bond Acceptors: 30
• Rotatable Bonds: 31
• Heavy Atoms: 213
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3027.03
LogP ≤ 5	36.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'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-5-methyl-2-propan-2-ylbenzenesulfonate;4-[2,4,6-tris(2-bicyclo[2.2.1]heptanyl)benzoyl]oxybenzenesulfonate;4-[2,4,6-tris(7,7-dimethyl-2-bicyclo[2.2.1]heptanyl)phenyl]sulfonyloxybenzenesulfonate;4-[2,4,6-tris(7-oxabicyclo[2.2.1]heptan-2-yl)benzoyl]oxybenzenesulfonate;4-[2,4,6-tris(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)phenyl]sulfonyloxybenzenesulfonate?

The IUPAC name of 4-[4-(2-bicyclo[2.2.1]heptanyl)benzoyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonate;4-[2,4,6-tris(2-bicyclo[2.2.1]heptanyl)benzoyl]oxybenzenesulfonate;4-[2,4,6-tris(7,7-dimethyl-2-bicyclo[2.2.1]heptanyl)phenyl]sulfonyloxybenzenesulfonate;4-[2,4,6-tris(7-oxabicyclo[2.2.1]heptan-2-yl)benzoyl]oxybenzenesulfonate;4-[2,4,6-tris(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)phenyl]sulfonyloxybenzenesulfonate (CID 163954386) is 4-[4-(2-bicyclo[2.2.1]heptanyl)benzoyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonate;4-[2,4,6-tris(2-bicyclo[2.2.1]heptanyl)benzoyl]oxybenzenesulfonate;4-[2,4,6-tris(7,7-dimethyl-2-bicyclo[2.2.1]heptanyl)phenyl]sulfonyloxybenzenesulfonate;4-[2,4,6-tris(7-oxabicyclo[2.2.1]heptan-2-yl)benzoyl]oxybenzenesulfonate;4-[2,4,6-tris(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)phenyl]sulfonyloxybenzenesulfonate.

What is the SMILES notation for 4-[4-(2-bicyclo[2.2.1]heptanyl)benzoyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonate;4-[2,4,6-tris(2-bicyclo[2.2.1]heptanyl)benzoyl]oxybenzenesulfonate;4-[2,4,6-tris(7,7-dimethyl-2-bicyclo[2.2.1]heptanyl)phenyl]sulfonyloxybenzenesulfonate;4-[2,4,6-tris(7-oxabicyclo[2.2.1]heptan-2-yl)benzoyl]oxybenzenesulfonate;4-[2,4,6-tris(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)phenyl]sulfonyloxybenzenesulfonate?

The canonical SMILES for 4-[4-(2-bicyclo[2.2.1]heptanyl)benzoyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonate;4-[2,4,6-tris(2-bicyclo[2.2.1]heptanyl)benzoyl]oxybenzenesulfonate;4-[2,4,6-tris(7,7-dimethyl-2-bicyclo[2.2.1]heptanyl)phenyl]sulfonyloxybenzenesulfonate;4-[2,4,6-tris(7-oxabicyclo[2.2.1]heptan-2-yl)benzoyl]oxybenzenesulfonate;4-[2,4,6-tris(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)phenyl]sulfonyloxybenzenesulfonate is CC1(C)C2CCC1C(c1cc(C3CC4CCC3C4(C)C)c(S(=O)(=O)Oc3ccc(S(=O)(=O)[O-])cc3)c(C3CC4CCC3C4(C)C)c1)C2.Cc1cc(S(=O)(=O)[O-])c(C(C)C)cc1OC(=O)c1ccc(C2CC3CCC2C3)cc1.O=C(Oc1ccc(S(=O)(=O)[O-])cc1)c1c(C2CC3CCC2C3)cc(C2CC3CCC2C3)cc1C1CC2CCC1C2.O=C(Oc1ccc(S(=O)(=O)[O-])cc1)c1c(C2CC3CCC2O3)cc(C2CC3CCC2O3)cc1C1CC2CCC1O2.O=S(=O)([O-])c1ccc(OS(=O)(=O)c2c(C3CC4CC3C3C5CCC(C5)C43)cc(C3CC4CC3C3C5CCC(C5)C43)cc2C2CC3CC2C2C4CCC(C4)C32)cc1.

What is the InChIKey of 4-[4-(2-bicyclo[2.2.1]heptanyl)benzoyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonate;4-[2,4,6-tris(2-bicyclo[2.2.1]heptanyl)benzoyl]oxybenzenesulfonate;4-[2,4,6-tris(7,7-dimethyl-2-bicyclo[2.2.1]heptanyl)phenyl]sulfonyloxybenzenesulfonate;4-[2,4,6-tris(7-oxabicyclo[2.2.1]heptan-2-yl)benzoyl]oxybenzenesulfonate;4-[2,4,6-tris(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)phenyl]sulfonyloxybenzenesulfonate?

The InChIKey is SCBUFHDHCXEIFK-UHFFFAOYSA-I. The full InChI is InChI=1S/C48H58O6S2.C39H52O6S2.C34H40O5S.C31H34O8S.C24H28O5S/c49-55(50,51)33-9-7-32(8-10-33)54-56(52,53)48-40(35-17-30-20-38(35)46-26-5-2-23(12-26)43(30)46)14-28(34-16-29-19-37(34)45-25-4-1-22(11-25)42(29)45)15-41(48)36-18-31-21-39(36)47-27-6-3-24(13-27)44(31)47;1-37(2)23-7-14-33(37)28(19-23)22-17-31(29-20-24-8-15-34(29)38(24,3)4)36(32(18-22)30-21-25-9-16-35(30)39(25,5)6)47(43,44)45-26-10-12-27(13-11-26)46(40,41)42;35-34(39-26-7-9-27(10-8-26)40(36,37)38)33-31(29-15-20-2-5-23(29)12-20)17-25(28-14-19-1-4-22(28)11-19)18-32(33)30-16-21-3-6-24(30)13-21;32-31(39-17-1-6-21(7-2-17)40(33,34)35)30-25(23-14-19-4-9-28(23)37-19)11-16(22-13-18-3-8-27(22)36-18)12-26(30)24-15-20-5-10-29(24)38-20;1-14(2)20-13-22(15(3)10-23(20)30(26,27)28)29-24(25)18-8-6-17(7-9-18)21-12-16-4-5-19(21)11-16/h7-10,14-15,22-27,29-31,34-39,42-47H,1-6,11-13,16-21H2,(H,49,50,51);10-13,17-18,23-25,28-30,33-35H,7-9,14-16,19-21H2,1-6H3,(H,40,41,42);7-10,17-24,28-30H,1-6,11-16H2,(H,36,37,38);1-2,6-7,11-12,18-20,22-24,27-29H,3-5,8-10,13-15H2,(H,33,34,35);6-10,13-14,16,19,21H,4-5,11-12H2,1-3H3,(H,26,27,28)/p-5.

What are the key properties of 4-[4-(2-bicyclo[2.2.1]heptanyl)benzoyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonate;4-[2,4,6-tris(2-bicyclo[2.2.1]heptanyl)benzoyl]oxybenzenesulfonate;4-[2,4,6-tris(7,7-dimethyl-2-bicyclo[2.2.1]heptanyl)phenyl]sulfonyloxybenzenesulfonate;4-[2,4,6-tris(7-oxabicyclo[2.2.1]heptan-2-yl)benzoyl]oxybenzenesulfonate;4-[2,4,6-tris(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)phenyl]sulfonyloxybenzenesulfonate?

4-[4-(2-bicyclo[2.2.1]heptanyl)benzoyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonate;4-[2,4,6-tris(2-bicyclo[2.2.1]heptanyl)benzoyl]oxybenzenesulfonate;4-[2,4,6-tris(7,7-dimethyl-2-bicyclo[2.2.1]heptanyl)phenyl]sulfonyloxybenzenesulfonate;4-[2,4,6-tris(7-oxabicyclo[2.2.1]heptan-2-yl)benzoyl]oxybenzenesulfonate;4-[2,4,6-tris(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)phenyl]sulfonyloxybenzenesulfonate has a molecular weight of 3027.03 g/mol, XLogP of 36.27, 31 rotatable bonds, 0 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(2-bicyclo[2.2.1]heptanyl)benzoyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonate;4-[2,4,6-tris(2-bicyclo[2.2.1]heptanyl)benzoyl]oxybenzenesulfonate;4-[2,4,6-tris(7,7-dimethyl-2-bicyclo[2.2.1]heptanyl)phenyl]sulfonyloxybenzenesulfonate;4-[2,4,6-tris(7-oxabicyclo[2.2.1]heptan-2-yl)benzoyl]oxybenzenesulfonate;4-[2,4,6-tris(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)phenyl]sulfonyloxybenzenesulfonate is sourced from PubChem (CID 163954386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).