4-(4-cyclododecylphenyl)sulfonyloxy-2,6-di(propan-2-yl)benzenesulfonate;4-(2,4-ditert-butylbenzoyl)oxy-2,6-di(propan-2-yl)benzenesulfonate;2,6-di(propan-2-yl)-4-(2,4,6-tricyclohexylbenzoyl)oxybenzenesulfonate;2,6-di(propan-2-yl)-4-[2,4,6-tris(2-bicyclo[2.2.1]heptanyl)benzoyl]oxybenzenesulfonate;5-methyl-2-propan-2-yl-4-[2,4,6-tri(propan-2-yl)benzoyl]oxybenzenesulfonate

C160H217O26S6-5 — CID 165096259

IUPAC4-(4-cyclododecylphenyl)sulfonyloxy-2,6-di(propan-2-yl)benzenesulfonate;4-(2,4-ditert-butylbenzoyl)oxy-2,6-di(propan-2-yl)benzenesulfonate;2,6-di(propan-2-yl)-4-(2,4,6-tricyclohexylbenzoyl)oxybenzenesulfonate;2,6-di(propan-2-yl)-4-[2,4,6-tris(2-bicyclo[2.2.1]heptanyl)benzoyl]oxybenzenesulfonate;5-methyl-2-propan-2-yl-4-[2,4,6-tri(propan-2-yl)benzoyl]oxybenzenesulfonate
SMILESCC(C)c1cc(OC(=O)c2c(C3CC4CCC3C4)cc(C3CC4CCC3C4)cc2C2CC3CCC2C3)cc(C(C)C)c1S(=O)(=O)[O-].CC(C)c1cc(OC(=O)c2c(C3CCCCC3)cc(C3CCCCC3)cc2C2CCCCC2)cc(C(C)C)c1S(=O)(=O)[O-].CC(C)c1cc(OC(=O)c2ccc(C(C)(C)C)cc2C(C)(C)C)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-].Cc1cc(S(=O)(=O)[O-])c(C(C)C)cc1OC(=O)c1c(C(C)C)cc(C(C)C)cc1C(C)C
InChIInChI=1S/C40H52O5S.C37H52O5S.C30H44O6S2.C27H38O5S.C26H36O5S/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;1-24(2)31-22-30(23-32(25(3)4)36(31)43(39,40)41)42-37(38)35-33(27-16-10-6-11-17-27)20-29(26-14-8-5-9-15-26)21-34(35)28-18-12-7-13-19-28;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)21-14-19(15-22(17(3)4)24(21)33(29,30)31)32-25(28)20-12-11-18(26(5,6)7)13-23(20)27(8,9)10;1-14(2)19-11-21(16(5)6)25(22(12-19)17(7)8)26(27)31-23-13-20(15(3)4)24(10-18(23)9)32(28,29)30/h17-28,33-35H,5-16H2,1-4H3,(H,42,43,44);20-28H,5-19H2,1-4H3,(H,39,40,41);16-24H,5-15H2,1-4H3,(H,31,32,33);11-17H,1-10H3,(H,29,30,31);10-17H,1-9H3,(H,28,29,30)/p-5
InChIKeyXOFBBCKMPKUDPG-UHFFFAOYSA-I
MW2748.87 g/mol
LogP41.22
Rot. Bonds35

About 4-(4-cyclododecylphenyl)sulfonyloxy-2,6-di(propan-2-yl)benzenesulfonate;4-(2,4-ditert-butylbenzoyl)oxy-2,6-di(propan-2-yl)benzenesulfonate;2,6-di(propan-2-yl)-4-(2,4,6-tricyclohexylbenzoyl)oxybenzenesulfonate;2,6-di(propan-2-yl)-4-[2,4,6-tris(2-bicyclo[2.2.1]heptanyl)benzoyl]oxybenzenesulfonate;5-methyl-2-propan-2-yl-4-[2,4,6-tri(propan-2-yl)benzoyl]oxybenzenesulfonate

4-(4-cyclododecylphenyl)sulfonyloxy-2,6-di(propan-2-yl)benzenesulfonate;4-(2,4-ditert-butylbenzoyl)oxy-2,6-di(propan-2-yl)benzenesulfonate;2,6-di(propan-2-yl)-4-(2,4,6-tricyclohexylbenzoyl)oxybenzenesulfonate;2,6-di(propan-2-yl)-4-[2,4,6-tris(2-bicyclo[2.2.1]heptanyl)benzoyl]oxybenzenesulfonate;5-methyl-2-propan-2-yl-4-[2,4,6-tri(propan-2-yl)benzoyl]oxybenzenesulfonate (PubChem CID 165096259) has the molecular formula C160H217O26S6-5 and a molecular weight of 2748.87 g/mol. Its IUPAC name is 4-(4-cyclododecylphenyl)sulfonyloxy-2,6-di(propan-2-yl)benzenesulfonate;4-(2,4-ditert-butylbenzoyl)oxy-2,6-di(propan-2-yl)benzenesulfonate;2,6-di(propan-2-yl)-4-(2,4,6-tricyclohexylbenzoyl)oxybenzenesulfonate;2,6-di(propan-2-yl)-4-[2,4,6-tris(2-bicyclo[2.2.1]heptanyl)benzoyl]oxybenzenesulfonate;5-methyl-2-propan-2-yl-4-[2,4,6-tri(propan-2-yl)benzoyl]oxybenzenesulfonate.

Molecular Properties

Compound Name4-(4-cyclododecylphenyl)sulfonyloxy-2,6-di(propan-2-yl)benzenesulfonate;4-(2,4-ditert-butylbenzoyl)oxy-2,6-di(propan-2-yl)benzenesulfonate;2,6-di(propan-2-yl)-4-(2,4,6-tricyclohexylbenzoyl)oxybenzenesulfonate;2,6-di(propan-2-yl)-4-[2,4,6-tris(2-bicyclo[2.2.1]heptanyl)benzoyl]oxybenzenesulfonate;5-methyl-2-propan-2-yl-4-[2,4,6-tri(propan-2-yl)benzoyl]oxybenzenesulfonate
PubChem CID165096259
Molecular FormulaC160H217O26S6-5
Molecular Weight2748.87 g/mol
Exact Mass2746.40
IUPAC Name4-(4-cyclododecylphenyl)sulfonyloxy-2,6-di(propan-2-yl)benzenesulfonate;4-(2,4-ditert-butylbenzoyl)oxy-2,6-di(propan-2-yl)benzenesulfonate;2,6-di(propan-2-yl)-4-(2,4,6-tricyclohexylbenzoyl)oxybenzenesulfonate;2,6-di(propan-2-yl)-4-[2,4,6-tris(2-bicyclo[2.2.1]heptanyl)benzoyl]oxybenzenesulfonate;5-methyl-2-propan-2-yl-4-[2,4,6-tri(propan-2-yl)benzoyl]oxybenzenesulfonate
SMILESCC(C)c1cc(OC(=O)c2c(C3CC4CCC3C4)cc(C3CC4CCC3C4)cc2C2CC3CCC2C3)cc(C(C)C)c1S(=O)(=O)[O-].CC(C)c1cc(OC(=O)c2c(C3CCCCC3)cc(C3CCCCC3)cc2C2CCCCC2)cc(C(C)C)c1S(=O)(=O)[O-].CC(C)c1cc(OC(=O)c2ccc(C(C)(C)C)cc2C(C)(C)C)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-].Cc1cc(S(=O)(=O)[O-])c(C(C)C)cc1OC(=O)c1c(C(C)C)cc(C(C)C)cc1C(C)C
InChIInChI=1S/C40H52O5S.C37H52O5S.C30H44O6S2.C27H38O5S.C26H36O5S/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;1-24(2)31-22-30(23-32(25(3)4)36(31)43(39,40)41)42-37(38)35-33(27-16-10-6-11-17-27)20-29(26-14-8-5-9-15-26)21-34(35)28-18-12-7-13-19-28;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)21-14-19(15-22(17(3)4)24(21)33(29,30)31)32-25(28)20-12-11-18(26(5,6)7)13-23(20)27(8,9)10;1-14(2)19-11-21(16(5)6)25(22(12-19)17(7)8)26(27)31-23-13-20(15(3)4)24(10-18(23)9)32(28,29)30/h17-28,33-35H,5-16H2,1-4H3,(H,42,43,44);20-28H,5-19H2,1-4H3,(H,39,40,41);16-24H,5-15H2,1-4H3,(H,31,32,33);11-17H,1-10H3,(H,29,30,31);10-17H,1-9H3,(H,28,29,30)/p-5
InChIKeyXOFBBCKMPKUDPG-UHFFFAOYSA-I
XLogP41.22
TPSA434.57 Ų
H-Bond Donors
H-Bond Acceptors26
Rotatable Bonds35
Heavy Atoms192
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002748.87
LogP ≤ 541.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1026

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'}

Analyze 4-(4-cyclododecylphenyl)sulfonyloxy-2,6-di(propan-2-yl)benzenesulfonate;4-(2,4-ditert-butylbenzoyl)oxy-2,6-di(propan-2-yl)benzenesulfonate;2,6-di(propan-2-yl)-4-(2,4,6-tricyclohexylbenzoyl)oxybenzenesulfonate;2,6-di(propan-2-yl)-4-[2,4,6-tris(2-bicyclo[2.2.1]heptanyl)benzoyl]oxybenzenesulfonate;5-methyl-2-propan-2-yl-4-[2,4,6-tri(propan-2-yl)benzoyl]oxybenzenesulfonate with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-(4-cyclododecylphenyl)sulfonyloxy-2,6-di(propan-2-yl)benzenesulfonate;4-(2,4-ditert-butylbenzoyl)oxy-2,6-di(propan-2-yl)benzenesulfonate;2,6-di(propan-2-yl)-4-(2,4,6-tricyclohexylbenzoyl)oxybenzenesulfonate;2,6-di(propan-2-yl)-4-[2,4,6-tris(2-bicyclo[2.2.1]heptanyl)benzoyl]oxybenzenesulfonate;5-methyl-2-propan-2-yl-4-[2,4,6-tri(propan-2-yl)benzoyl]oxybenzenesulfonate?
The IUPAC name of 4-(4-cyclododecylphenyl)sulfonyloxy-2,6-di(propan-2-yl)benzenesulfonate;4-(2,4-ditert-butylbenzoyl)oxy-2,6-di(propan-2-yl)benzenesulfonate;2,6-di(propan-2-yl)-4-(2,4,6-tricyclohexylbenzoyl)oxybenzenesulfonate;2,6-di(propan-2-yl)-4-[2,4,6-tris(2-bicyclo[2.2.1]heptanyl)benzoyl]oxybenzenesulfonate;5-methyl-2-propan-2-yl-4-[2,4,6-tri(propan-2-yl)benzoyl]oxybenzenesulfonate (CID 165096259) is 4-(4-cyclododecylphenyl)sulfonyloxy-2,6-di(propan-2-yl)benzenesulfonate;4-(2,4-ditert-butylbenzoyl)oxy-2,6-di(propan-2-yl)benzenesulfonate;2,6-di(propan-2-yl)-4-(2,4,6-tricyclohexylbenzoyl)oxybenzenesulfonate;2,6-di(propan-2-yl)-4-[2,4,6-tris(2-bicyclo[2.2.1]heptanyl)benzoyl]oxybenzenesulfonate;5-methyl-2-propan-2-yl-4-[2,4,6-tri(propan-2-yl)benzoyl]oxybenzenesulfonate.
What is the SMILES notation for 4-(4-cyclododecylphenyl)sulfonyloxy-2,6-di(propan-2-yl)benzenesulfonate;4-(2,4-ditert-butylbenzoyl)oxy-2,6-di(propan-2-yl)benzenesulfonate;2,6-di(propan-2-yl)-4-(2,4,6-tricyclohexylbenzoyl)oxybenzenesulfonate;2,6-di(propan-2-yl)-4-[2,4,6-tris(2-bicyclo[2.2.1]heptanyl)benzoyl]oxybenzenesulfonate;5-methyl-2-propan-2-yl-4-[2,4,6-tri(propan-2-yl)benzoyl]oxybenzenesulfonate?
The canonical SMILES for 4-(4-cyclododecylphenyl)sulfonyloxy-2,6-di(propan-2-yl)benzenesulfonate;4-(2,4-ditert-butylbenzoyl)oxy-2,6-di(propan-2-yl)benzenesulfonate;2,6-di(propan-2-yl)-4-(2,4,6-tricyclohexylbenzoyl)oxybenzenesulfonate;2,6-di(propan-2-yl)-4-[2,4,6-tris(2-bicyclo[2.2.1]heptanyl)benzoyl]oxybenzenesulfonate;5-methyl-2-propan-2-yl-4-[2,4,6-tri(propan-2-yl)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)c2c(C3CCCCC3)cc(C3CCCCC3)cc2C2CCCCC2)cc(C(C)C)c1S(=O)(=O)[O-].CC(C)c1cc(OC(=O)c2ccc(C(C)(C)C)cc2C(C)(C)C)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-].Cc1cc(S(=O)(=O)[O-])c(C(C)C)cc1OC(=O)c1c(C(C)C)cc(C(C)C)cc1C(C)C.
What is the InChIKey of 4-(4-cyclododecylphenyl)sulfonyloxy-2,6-di(propan-2-yl)benzenesulfonate;4-(2,4-ditert-butylbenzoyl)oxy-2,6-di(propan-2-yl)benzenesulfonate;2,6-di(propan-2-yl)-4-(2,4,6-tricyclohexylbenzoyl)oxybenzenesulfonate;2,6-di(propan-2-yl)-4-[2,4,6-tris(2-bicyclo[2.2.1]heptanyl)benzoyl]oxybenzenesulfonate;5-methyl-2-propan-2-yl-4-[2,4,6-tri(propan-2-yl)benzoyl]oxybenzenesulfonate?
The InChIKey is XOFBBCKMPKUDPG-UHFFFAOYSA-I. The full InChI is InChI=1S/C40H52O5S.C37H52O5S.C30H44O6S2.C27H38O5S.C26H36O5S/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;1-24(2)31-22-30(23-32(25(3)4)36(31)43(39,40)41)42-37(38)35-33(27-16-10-6-11-17-27)20-29(26-14-8-5-9-15-26)21-34(35)28-18-12-7-13-19-28;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)21-14-19(15-22(17(3)4)24(21)33(29,30)31)32-25(28)20-12-11-18(26(5,6)7)13-23(20)27(8,9)10;1-14(2)19-11-21(16(5)6)25(22(12-19)17(7)8)26(27)31-23-13-20(15(3)4)24(10-18(23)9)32(28,29)30/h17-28,33-35H,5-16H2,1-4H3,(H,42,43,44);20-28H,5-19H2,1-4H3,(H,39,40,41);16-24H,5-15H2,1-4H3,(H,31,32,33);11-17H,1-10H3,(H,29,30,31);10-17H,1-9H3,(H,28,29,30)/p-5.
What are the key properties of 4-(4-cyclododecylphenyl)sulfonyloxy-2,6-di(propan-2-yl)benzenesulfonate;4-(2,4-ditert-butylbenzoyl)oxy-2,6-di(propan-2-yl)benzenesulfonate;2,6-di(propan-2-yl)-4-(2,4,6-tricyclohexylbenzoyl)oxybenzenesulfonate;2,6-di(propan-2-yl)-4-[2,4,6-tris(2-bicyclo[2.2.1]heptanyl)benzoyl]oxybenzenesulfonate;5-methyl-2-propan-2-yl-4-[2,4,6-tri(propan-2-yl)benzoyl]oxybenzenesulfonate?
4-(4-cyclododecylphenyl)sulfonyloxy-2,6-di(propan-2-yl)benzenesulfonate;4-(2,4-ditert-butylbenzoyl)oxy-2,6-di(propan-2-yl)benzenesulfonate;2,6-di(propan-2-yl)-4-(2,4,6-tricyclohexylbenzoyl)oxybenzenesulfonate;2,6-di(propan-2-yl)-4-[2,4,6-tris(2-bicyclo[2.2.1]heptanyl)benzoyl]oxybenzenesulfonate;5-methyl-2-propan-2-yl-4-[2,4,6-tri(propan-2-yl)benzoyl]oxybenzenesulfonate has a molecular weight of 2748.87 g/mol, XLogP of 41.22, 35 rotatable bonds, 0 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyclododecylphenyl)sulfonyloxy-2,6-di(propan-2-yl)benzenesulfonate;4-(2,4-ditert-butylbenzoyl)oxy-2,6-di(propan-2-yl)benzenesulfonate;2,6-di(propan-2-yl)-4-(2,4,6-tricyclohexylbenzoyl)oxybenzenesulfonate;2,6-di(propan-2-yl)-4-[2,4,6-tris(2-bicyclo[2.2.1]heptanyl)benzoyl]oxybenzenesulfonate;5-methyl-2-propan-2-yl-4-[2,4,6-tri(propan-2-yl)benzoyl]oxybenzenesulfonate is sourced from PubChem (CID 165096259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).