2,6-di(propan-2-yl)-4-(2,4,6-tricyclohexylphenyl)sulfonyloxybenzenesulfonate;2,6-di(propan-2-yl)-4-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxybenzenesulfonate;3,5-di(propan-2-yl)-4-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxybenzenesulfonate;5-methyl-2-propan-2-yl-4-[2,4,6-tri(propan-2-yl)benzoyl]oxybenzenesulfonate;2,4,6-tris(3-hydroxy-1-adamantyl)benzenesulfonate;2,4,6-tris(4-oxo-1-adamantyl)benzenesulfonate

C188H252O35S9-6 — CID 158446878

IUPAC2,6-di(propan-2-yl)-4-(2,4,6-tricyclohexylphenyl)sulfonyloxybenzenesulfonate;2,6-di(propan-2-yl)-4-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxybenzenesulfonate;3,5-di(propan-2-yl)-4-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxybenzenesulfonate;5-methyl-2-propan-2-yl-4-[2,4,6-tri(propan-2-yl)benzoyl]oxybenzenesulfonate;2,4,6-tris(3-hydroxy-1-adamantyl)benzenesulfonate;2,4,6-tris(4-oxo-1-adamantyl)benzenesulfonate
SMILESCC(C)c1cc(C(C)C)c(S(=O)(=O)Oc2c(C(C)C)cc(S(=O)(=O)[O-])cc2C(C)C)c(C(C)C)c1.CC(C)c1cc(C(C)C)c(S(=O)(=O)Oc2cc(C(C)C)c(S(=O)(=O)[O-])c(C(C)C)c2)c(C(C)C)c1.CC(C)c1cc(OS(=O)(=O)c2c(C3CCCCC3)cc(C3CCCCC3)cc2C2CCCCC2)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.O=C1C2CC3CC1CC(c1cc(C45CC6CC(C4)C(=O)C(C6)C5)c(S(=O)(=O)[O-])c(C45CC6CC(C4)C(=O)C(C6)C5)c1)(C3)C2.O=S(=O)([O-])c1c(C23CC4CC(CC(O)(C4)C2)C3)cc(C23CC4CC(CC(O)(C4)C2)C3)cc1C12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C36H52O6S2.C36H48O6S.C36H42O6S.2C27H40O6S2.C26H36O5S/c1-24(2)31-22-30(23-32(25(3)4)35(31)43(37,38)39)42-44(40,41)36-33(27-16-10-6-11-17-27)20-29(26-14-8-5-9-15-26)21-34(36)28-18-12-7-13-19-28;37-34-12-21-1-22(13-34)7-31(6-21,18-34)27-4-28(32-8-23-2-24(9-32)15-35(38,14-23)19-32)30(43(40,41)42)29(5-27)33-10-25-3-26(11-33)17-36(39,16-25)20-33;37-30-21-1-18-2-22(30)13-34(9-18,12-21)27-7-28(35-10-19-3-23(14-35)31(38)24(4-19)15-35)33(43(40,41)42)29(8-27)36-11-20-5-25(16-36)32(39)26(6-20)17-36;1-15(2)20-11-24(18(7)8)27(25(12-20)19(9)10)35(31,32)33-26-22(16(3)4)13-21(34(28,29)30)14-23(26)17(5)6;1-15(2)20-11-22(16(3)4)27(23(12-20)17(5)6)35(31,32)33-21-13-24(18(7)8)26(34(28,29)30)25(14-21)19(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/h20-28H,5-19H2,1-4H3,(H,37,38,39);4-5,21-26,37-39H,1-3,6-20H2,(H,40,41,42);7-8,18-26H,1-6,9-17H2,(H,40,41,42);2*11-19H,1-10H3,(H,28,29,30);10-17H,1-9H3,(H,28,29,30)/p-6
InChIKeyHDMPMGPCVOZELD-UHFFFAOYSA-H
MW3360.65 g/mol
LogP41.18
Rot. Bonds42

About 2,6-di(propan-2-yl)-4-(2,4,6-tricyclohexylphenyl)sulfonyloxybenzenesulfonate;2,6-di(propan-2-yl)-4-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxybenzenesulfonate;3,5-di(propan-2-yl)-4-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxybenzenesulfonate;5-methyl-2-propan-2-yl-4-[2,4,6-tri(propan-2-yl)benzoyl]oxybenzenesulfonate;2,4,6-tris(3-hydroxy-1-adamantyl)benzenesulfonate;2,4,6-tris(4-oxo-1-adamantyl)benzenesulfonate

2,6-di(propan-2-yl)-4-(2,4,6-tricyclohexylphenyl)sulfonyloxybenzenesulfonate;2,6-di(propan-2-yl)-4-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxybenzenesulfonate;3,5-di(propan-2-yl)-4-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxybenzenesulfonate;5-methyl-2-propan-2-yl-4-[2,4,6-tri(propan-2-yl)benzoyl]oxybenzenesulfonate;2,4,6-tris(3-hydroxy-1-adamantyl)benzenesulfonate;2,4,6-tris(4-oxo-1-adamantyl)benzenesulfonate (PubChem CID 158446878) has the molecular formula C188H252O35S9-6 and a molecular weight of 3360.65 g/mol. Its IUPAC name is 2,6-di(propan-2-yl)-4-(2,4,6-tricyclohexylphenyl)sulfonyloxybenzenesulfonate;2,6-di(propan-2-yl)-4-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxybenzenesulfonate;3,5-di(propan-2-yl)-4-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxybenzenesulfonate;5-methyl-2-propan-2-yl-4-[2,4,6-tri(propan-2-yl)benzoyl]oxybenzenesulfonate;2,4,6-tris(3-hydroxy-1-adamantyl)benzenesulfonate;2,4,6-tris(4-oxo-1-adamantyl)benzenesulfonate.

Molecular Properties

Compound Name2,6-di(propan-2-yl)-4-(2,4,6-tricyclohexylphenyl)sulfonyloxybenzenesulfonate;2,6-di(propan-2-yl)-4-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxybenzenesulfonate;3,5-di(propan-2-yl)-4-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxybenzenesulfonate;5-methyl-2-propan-2-yl-4-[2,4,6-tri(propan-2-yl)benzoyl]oxybenzenesulfonate;2,4,6-tris(3-hydroxy-1-adamantyl)benzenesulfonate;2,4,6-tris(4-oxo-1-adamantyl)benzenesulfonate
PubChem CID158446878
Molecular FormulaC188H252O35S9-6
Molecular Weight3360.65 g/mol
Exact Mass3357.55
IUPAC Name2,6-di(propan-2-yl)-4-(2,4,6-tricyclohexylphenyl)sulfonyloxybenzenesulfonate;2,6-di(propan-2-yl)-4-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxybenzenesulfonate;3,5-di(propan-2-yl)-4-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxybenzenesulfonate;5-methyl-2-propan-2-yl-4-[2,4,6-tri(propan-2-yl)benzoyl]oxybenzenesulfonate;2,4,6-tris(3-hydroxy-1-adamantyl)benzenesulfonate;2,4,6-tris(4-oxo-1-adamantyl)benzenesulfonate
SMILESCC(C)c1cc(C(C)C)c(S(=O)(=O)Oc2c(C(C)C)cc(S(=O)(=O)[O-])cc2C(C)C)c(C(C)C)c1.CC(C)c1cc(C(C)C)c(S(=O)(=O)Oc2cc(C(C)C)c(S(=O)(=O)[O-])c(C(C)C)c2)c(C(C)C)c1.CC(C)c1cc(OS(=O)(=O)c2c(C3CCCCC3)cc(C3CCCCC3)cc2C2CCCCC2)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.O=C1C2CC3CC1CC(c1cc(C45CC6CC(C4)C(=O)C(C6)C5)c(S(=O)(=O)[O-])c(C45CC6CC(C4)C(=O)C(C6)C5)c1)(C3)C2.O=S(=O)([O-])c1c(C23CC4CC(CC(O)(C4)C2)C3)cc(C23CC4CC(CC(O)(C4)C2)C3)cc1C12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C36H52O6S2.C36H48O6S.C36H42O6S.2C27H40O6S2.C26H36O5S/c1-24(2)31-22-30(23-32(25(3)4)35(31)43(37,38)39)42-44(40,41)36-33(27-16-10-6-11-17-27)20-29(26-14-8-5-9-15-26)21-34(36)28-18-12-7-13-19-28;37-34-12-21-1-22(13-34)7-31(6-21,18-34)27-4-28(32-8-23-2-24(9-32)15-35(38,14-23)19-32)30(43(40,41)42)29(5-27)33-10-25-3-26(11-33)17-36(39,16-25)20-33;37-30-21-1-18-2-22(30)13-34(9-18,12-21)27-7-28(35-10-19-3-23(14-35)31(38)24(4-19)15-35)33(43(40,41)42)29(8-27)36-11-20-5-25(16-36)32(39)26(6-20)17-36;1-15(2)20-11-24(18(7)8)27(25(12-20)19(9)10)35(31,32)33-26-22(16(3)4)13-21(34(28,29)30)14-23(26)17(5)6;1-15(2)20-11-22(16(3)4)27(23(12-20)17(5)6)35(31,32)33-21-13-24(18(7)8)26(34(28,29)30)25(14-21)19(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/h20-28H,5-19H2,1-4H3,(H,37,38,39);4-5,21-26,37-39H,1-3,6-20H2,(H,40,41,42);7-8,18-26H,1-6,9-17H2,(H,40,41,42);2*11-19H,1-10H3,(H,28,29,30);10-17H,1-9H3,(H,28,29,30)/p-6
InChIKeyHDMPMGPCVOZELD-UHFFFAOYSA-H
XLogP41.18
TPSA611.51 Ų
H-Bond Donors3
H-Bond Acceptors35
Rotatable Bonds42
Heavy Atoms232
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003360.65
LogP ≤ 541.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1035

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 2,6-di(propan-2-yl)-4-(2,4,6-tricyclohexylphenyl)sulfonyloxybenzenesulfonate;2,6-di(propan-2-yl)-4-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxybenzenesulfonate;3,5-di(propan-2-yl)-4-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxybenzenesulfonate;5-methyl-2-propan-2-yl-4-[2,4,6-tri(propan-2-yl)benzoyl]oxybenzenesulfonate;2,4,6-tris(3-hydroxy-1-adamantyl)benzenesulfonate;2,4,6-tris(4-oxo-1-adamantyl)benzenesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,6-di(propan-2-yl)-4-(2,4,6-tricyclohexylphenyl)sulfonyloxybenzenesulfonate;2,6-di(propan-2-yl)-4-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxybenzenesulfonate;3,5-di(propan-2-yl)-4-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxybenzenesulfonate;5-methyl-2-propan-2-yl-4-[2,4,6-tri(propan-2-yl)benzoyl]oxybenzenesulfonate;2,4,6-tris(3-hydroxy-1-adamantyl)benzenesulfonate;2,4,6-tris(4-oxo-1-adamantyl)benzenesulfonate?
The IUPAC name of 2,6-di(propan-2-yl)-4-(2,4,6-tricyclohexylphenyl)sulfonyloxybenzenesulfonate;2,6-di(propan-2-yl)-4-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxybenzenesulfonate;3,5-di(propan-2-yl)-4-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxybenzenesulfonate;5-methyl-2-propan-2-yl-4-[2,4,6-tri(propan-2-yl)benzoyl]oxybenzenesulfonate;2,4,6-tris(3-hydroxy-1-adamantyl)benzenesulfonate;2,4,6-tris(4-oxo-1-adamantyl)benzenesulfonate (CID 158446878) is 2,6-di(propan-2-yl)-4-(2,4,6-tricyclohexylphenyl)sulfonyloxybenzenesulfonate;2,6-di(propan-2-yl)-4-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxybenzenesulfonate;3,5-di(propan-2-yl)-4-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxybenzenesulfonate;5-methyl-2-propan-2-yl-4-[2,4,6-tri(propan-2-yl)benzoyl]oxybenzenesulfonate;2,4,6-tris(3-hydroxy-1-adamantyl)benzenesulfonate;2,4,6-tris(4-oxo-1-adamantyl)benzenesulfonate.
What is the SMILES notation for 2,6-di(propan-2-yl)-4-(2,4,6-tricyclohexylphenyl)sulfonyloxybenzenesulfonate;2,6-di(propan-2-yl)-4-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxybenzenesulfonate;3,5-di(propan-2-yl)-4-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxybenzenesulfonate;5-methyl-2-propan-2-yl-4-[2,4,6-tri(propan-2-yl)benzoyl]oxybenzenesulfonate;2,4,6-tris(3-hydroxy-1-adamantyl)benzenesulfonate;2,4,6-tris(4-oxo-1-adamantyl)benzenesulfonate?
The canonical SMILES for 2,6-di(propan-2-yl)-4-(2,4,6-tricyclohexylphenyl)sulfonyloxybenzenesulfonate;2,6-di(propan-2-yl)-4-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxybenzenesulfonate;3,5-di(propan-2-yl)-4-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxybenzenesulfonate;5-methyl-2-propan-2-yl-4-[2,4,6-tri(propan-2-yl)benzoyl]oxybenzenesulfonate;2,4,6-tris(3-hydroxy-1-adamantyl)benzenesulfonate;2,4,6-tris(4-oxo-1-adamantyl)benzenesulfonate is CC(C)c1cc(C(C)C)c(S(=O)(=O)Oc2c(C(C)C)cc(S(=O)(=O)[O-])cc2C(C)C)c(C(C)C)c1.CC(C)c1cc(C(C)C)c(S(=O)(=O)Oc2cc(C(C)C)c(S(=O)(=O)[O-])c(C(C)C)c2)c(C(C)C)c1.CC(C)c1cc(OS(=O)(=O)c2c(C3CCCCC3)cc(C3CCCCC3)cc2C2CCCCC2)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.O=C1C2CC3CC1CC(c1cc(C45CC6CC(C4)C(=O)C(C6)C5)c(S(=O)(=O)[O-])c(C45CC6CC(C4)C(=O)C(C6)C5)c1)(C3)C2.O=S(=O)([O-])c1c(C23CC4CC(CC(O)(C4)C2)C3)cc(C23CC4CC(CC(O)(C4)C2)C3)cc1C12CC3CC(CC(O)(C3)C1)C2.
What is the InChIKey of 2,6-di(propan-2-yl)-4-(2,4,6-tricyclohexylphenyl)sulfonyloxybenzenesulfonate;2,6-di(propan-2-yl)-4-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxybenzenesulfonate;3,5-di(propan-2-yl)-4-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxybenzenesulfonate;5-methyl-2-propan-2-yl-4-[2,4,6-tri(propan-2-yl)benzoyl]oxybenzenesulfonate;2,4,6-tris(3-hydroxy-1-adamantyl)benzenesulfonate;2,4,6-tris(4-oxo-1-adamantyl)benzenesulfonate?
The InChIKey is HDMPMGPCVOZELD-UHFFFAOYSA-H. The full InChI is InChI=1S/C36H52O6S2.C36H48O6S.C36H42O6S.2C27H40O6S2.C26H36O5S/c1-24(2)31-22-30(23-32(25(3)4)35(31)43(37,38)39)42-44(40,41)36-33(27-16-10-6-11-17-27)20-29(26-14-8-5-9-15-26)21-34(36)28-18-12-7-13-19-28;37-34-12-21-1-22(13-34)7-31(6-21,18-34)27-4-28(32-8-23-2-24(9-32)15-35(38,14-23)19-32)30(43(40,41)42)29(5-27)33-10-25-3-26(11-33)17-36(39,16-25)20-33;37-30-21-1-18-2-22(30)13-34(9-18,12-21)27-7-28(35-10-19-3-23(14-35)31(38)24(4-19)15-35)33(43(40,41)42)29(8-27)36-11-20-5-25(16-36)32(39)26(6-20)17-36;1-15(2)20-11-24(18(7)8)27(25(12-20)19(9)10)35(31,32)33-26-22(16(3)4)13-21(34(28,29)30)14-23(26)17(5)6;1-15(2)20-11-22(16(3)4)27(23(12-20)17(5)6)35(31,32)33-21-13-24(18(7)8)26(34(28,29)30)25(14-21)19(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/h20-28H,5-19H2,1-4H3,(H,37,38,39);4-5,21-26,37-39H,1-3,6-20H2,(H,40,41,42);7-8,18-26H,1-6,9-17H2,(H,40,41,42);2*11-19H,1-10H3,(H,28,29,30);10-17H,1-9H3,(H,28,29,30)/p-6.
What are the key properties of 2,6-di(propan-2-yl)-4-(2,4,6-tricyclohexylphenyl)sulfonyloxybenzenesulfonate;2,6-di(propan-2-yl)-4-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxybenzenesulfonate;3,5-di(propan-2-yl)-4-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxybenzenesulfonate;5-methyl-2-propan-2-yl-4-[2,4,6-tri(propan-2-yl)benzoyl]oxybenzenesulfonate;2,4,6-tris(3-hydroxy-1-adamantyl)benzenesulfonate;2,4,6-tris(4-oxo-1-adamantyl)benzenesulfonate?
2,6-di(propan-2-yl)-4-(2,4,6-tricyclohexylphenyl)sulfonyloxybenzenesulfonate;2,6-di(propan-2-yl)-4-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxybenzenesulfonate;3,5-di(propan-2-yl)-4-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxybenzenesulfonate;5-methyl-2-propan-2-yl-4-[2,4,6-tri(propan-2-yl)benzoyl]oxybenzenesulfonate;2,4,6-tris(3-hydroxy-1-adamantyl)benzenesulfonate;2,4,6-tris(4-oxo-1-adamantyl)benzenesulfonate has a molecular weight of 3360.65 g/mol, XLogP of 41.18, 42 rotatable bonds, 3 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-di(propan-2-yl)-4-(2,4,6-tricyclohexylphenyl)sulfonyloxybenzenesulfonate;2,6-di(propan-2-yl)-4-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxybenzenesulfonate;3,5-di(propan-2-yl)-4-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxybenzenesulfonate;5-methyl-2-propan-2-yl-4-[2,4,6-tri(propan-2-yl)benzoyl]oxybenzenesulfonate;2,4,6-tris(3-hydroxy-1-adamantyl)benzenesulfonate;2,4,6-tris(4-oxo-1-adamantyl)benzenesulfonate is sourced from PubChem (CID 158446878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).