4-(4-tert-butylbenzoyl)oxy-2,6-dicyclopentylbenzenesulfonate;4-(4-tert-butylbenzoyl)oxy-5-methyl-2-propan-2-ylbenzenesulfonate;4-[3,5-di(propan-2-yl)benzoyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonate;4-(2,4,6-tricyclohexylbenzoyl)oxybenzenesulfonate;4-[2,4,6-tris(2-bicyclo[2.2.1]heptanyl)benzoyl]oxybenzenesulfonate

C136H165O25S5-5 — CID 164979144

IUPAC4-(4-tert-butylbenzoyl)oxy-2,6-dicyclopentylbenzenesulfonate;4-(4-tert-butylbenzoyl)oxy-5-methyl-2-propan-2-ylbenzenesulfonate;4-[3,5-di(propan-2-yl)benzoyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonate;4-(2,4,6-tricyclohexylbenzoyl)oxybenzenesulfonate;4-[2,4,6-tris(2-bicyclo[2.2.1]heptanyl)benzoyl]oxybenzenesulfonate
SMILESCC(C)(C)c1ccc(C(=O)Oc2cc(C3CCCC3)c(S(=O)(=O)[O-])c(C3CCCC3)c2)cc1.Cc1cc(S(=O)(=O)[O-])c(C(C)C)cc1OC(=O)c1cc(C(C)C)cc(C(C)C)c1.Cc1cc(S(=O)(=O)[O-])c(C(C)C)cc1OC(=O)c1ccc(C(C)(C)C)cc1.O=C(Oc1ccc(S(=O)(=O)[O-])cc1)c1c(C2CC3CCC2C3)cc(C2CC3CCC2C3)cc1C1CC2CCC1C2.O=C(Oc1ccc(S(=O)(=O)[O-])cc1)c1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1
InChIInChI=1S/C34H40O5S.C31H40O5S.C27H34O5S.C23H30O5S.C21H26O5S/c35-34(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(36-26-16-18-27(19-17-26)37(33,34)35)30-28(23-12-6-2-7-13-23)20-25(22-10-4-1-5-11-22)21-29(30)24-14-8-3-9-15-24;1-27(2,3)21-14-12-20(13-15-21)26(28)32-22-16-23(18-8-4-5-9-18)25(33(29,30)31)24(17-22)19-10-6-7-11-19;1-13(2)17-9-18(14(3)4)11-19(10-17)23(24)28-21-12-20(15(5)6)22(8-16(21)7)29(25,26)27;1-13(2)17-12-18(14(3)11-19(17)27(23,24)25)26-20(22)15-7-9-16(10-8-15)21(4,5)6/h7-10,17-24,28-30H,1-6,11-16H2,(H,36,37,38);16-24H,1-15H2,(H,33,34,35);12-19H,4-11H2,1-3H3,(H,29,30,31);8-15H,1-7H3,(H,25,26,27);7-13H,1-6H3,(H,23,24,25)/p-5
InChIKeyFFKAZZFHPQJJLL-UHFFFAOYSA-I
MW2360.13 g/mol
LogP31.92
Rot. Bonds27

About 4-(4-tert-butylbenzoyl)oxy-2,6-dicyclopentylbenzenesulfonate;4-(4-tert-butylbenzoyl)oxy-5-methyl-2-propan-2-ylbenzenesulfonate;4-[3,5-di(propan-2-yl)benzoyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonate;4-(2,4,6-tricyclohexylbenzoyl)oxybenzenesulfonate;4-[2,4,6-tris(2-bicyclo[2.2.1]heptanyl)benzoyl]oxybenzenesulfonate

4-(4-tert-butylbenzoyl)oxy-2,6-dicyclopentylbenzenesulfonate;4-(4-tert-butylbenzoyl)oxy-5-methyl-2-propan-2-ylbenzenesulfonate;4-[3,5-di(propan-2-yl)benzoyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonate;4-(2,4,6-tricyclohexylbenzoyl)oxybenzenesulfonate;4-[2,4,6-tris(2-bicyclo[2.2.1]heptanyl)benzoyl]oxybenzenesulfonate (PubChem CID 164979144) has the molecular formula C136H165O25S5-5 and a molecular weight of 2360.13 g/mol. Its IUPAC name is 4-(4-tert-butylbenzoyl)oxy-2,6-dicyclopentylbenzenesulfonate;4-(4-tert-butylbenzoyl)oxy-5-methyl-2-propan-2-ylbenzenesulfonate;4-[3,5-di(propan-2-yl)benzoyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonate;4-(2,4,6-tricyclohexylbenzoyl)oxybenzenesulfonate;4-[2,4,6-tris(2-bicyclo[2.2.1]heptanyl)benzoyl]oxybenzenesulfonate.

Molecular Properties

Compound Name4-(4-tert-butylbenzoyl)oxy-2,6-dicyclopentylbenzenesulfonate;4-(4-tert-butylbenzoyl)oxy-5-methyl-2-propan-2-ylbenzenesulfonate;4-[3,5-di(propan-2-yl)benzoyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonate;4-(2,4,6-tricyclohexylbenzoyl)oxybenzenesulfonate;4-[2,4,6-tris(2-bicyclo[2.2.1]heptanyl)benzoyl]oxybenzenesulfonate
PubChem CID164979144
Molecular FormulaC136H165O25S5-5
Molecular Weight2360.13 g/mol
Exact Mass2358.03
IUPAC Name4-(4-tert-butylbenzoyl)oxy-2,6-dicyclopentylbenzenesulfonate;4-(4-tert-butylbenzoyl)oxy-5-methyl-2-propan-2-ylbenzenesulfonate;4-[3,5-di(propan-2-yl)benzoyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonate;4-(2,4,6-tricyclohexylbenzoyl)oxybenzenesulfonate;4-[2,4,6-tris(2-bicyclo[2.2.1]heptanyl)benzoyl]oxybenzenesulfonate
SMILESCC(C)(C)c1ccc(C(=O)Oc2cc(C3CCCC3)c(S(=O)(=O)[O-])c(C3CCCC3)c2)cc1.Cc1cc(S(=O)(=O)[O-])c(C(C)C)cc1OC(=O)c1cc(C(C)C)cc(C(C)C)c1.Cc1cc(S(=O)(=O)[O-])c(C(C)C)cc1OC(=O)c1ccc(C(C)(C)C)cc1.O=C(Oc1ccc(S(=O)(=O)[O-])cc1)c1c(C2CC3CCC2C3)cc(C2CC3CCC2C3)cc1C1CC2CCC1C2.O=C(Oc1ccc(S(=O)(=O)[O-])cc1)c1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1
InChIInChI=1S/C34H40O5S.C31H40O5S.C27H34O5S.C23H30O5S.C21H26O5S/c35-34(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(36-26-16-18-27(19-17-26)37(33,34)35)30-28(23-12-6-2-7-13-23)20-25(22-10-4-1-5-11-22)21-29(30)24-14-8-3-9-15-24;1-27(2,3)21-14-12-20(13-15-21)26(28)32-22-16-23(18-8-4-5-9-18)25(33(29,30)31)24(17-22)19-10-6-7-11-19;1-13(2)17-9-18(14(3)4)11-19(10-17)23(24)28-21-12-20(15(5)6)22(8-16(21)7)29(25,26)27;1-13(2)17-12-18(14(3)11-19(17)27(23,24)25)26-20(22)15-7-9-16(10-8-15)21(4,5)6/h7-10,17-24,28-30H,1-6,11-16H2,(H,36,37,38);16-24H,1-15H2,(H,33,34,35);12-19H,4-11H2,1-3H3,(H,29,30,31);8-15H,1-7H3,(H,25,26,27);7-13H,1-6H3,(H,23,24,25)/p-5
InChIKeyFFKAZZFHPQJJLL-UHFFFAOYSA-I
XLogP31.92
TPSA417.50 Ų
H-Bond Donors
H-Bond Acceptors25
Rotatable Bonds27
Heavy Atoms166
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002360.13
LogP ≤ 531.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

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

Analyze 4-(4-tert-butylbenzoyl)oxy-2,6-dicyclopentylbenzenesulfonate;4-(4-tert-butylbenzoyl)oxy-5-methyl-2-propan-2-ylbenzenesulfonate;4-[3,5-di(propan-2-yl)benzoyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonate;4-(2,4,6-tricyclohexylbenzoyl)oxybenzenesulfonate;4-[2,4,6-tris(2-bicyclo[2.2.1]heptanyl)benzoyl]oxybenzenesulfonate with MolForge

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Related Compounds

2-(1-Adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;methanesulfonate;triphenylsulfanium
CID 158251963
2-(Adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonate;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;2-bicyclo[2.2.1]heptanyl(difluoro)methanesulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;(4-tert-butylphenyl)-diphenylsulfanium;cyclohexyl-methyl-phenylsulfanium;1,1-difluoro-2-(naphthalene-2-carbonyloxy)propane-1-sulfonate;1,1-difluoro-2-oxo-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;triphenylsulfanium
CID 158599821
2-(Adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;cyclohexyl-methyl-phenylsulfanium;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;1,1-difluoro-2-oxo-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate;(4-oxo-1-adamantyl) 2,2-difluoropropanoate;1,1,3,3,3-pentafluoro-2-(naphthalene-2-carbonyloxy)propane-1-sulfonate;triphenylsulfanium
CID 159759525
Bis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);2-bicyclo[2.2.1]heptanyl(difluoro)methanesulfonate;1-(2-bicyclo[2.2.1]heptanyl)-1,1,3,3,3-pentafluoro-2-methylpropane-2-sulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;(4-tert-butylphenyl)-diphenylsulfanium;cyclohexyl-methyl-phenylsulfanium;1,1-difluoro-2-oxo-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate;dimethyl(phenyl)sulfanium;1,1,3,3,3-pentafluoro-2-(naphthalene-2-carbonyloxy)propane-1-sulfonate;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;triphenylsulfanium
CID 159887470
2-(Adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;2-bicyclo[2.2.1]heptanyl(difluoro)methanesulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;(4-tert-butylphenyl)-diphenylsulfanium;cyclohexyl-methyl-phenylsulfanium;1,1-difluoro-2-oxo-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate;1,1,3,3,3-pentafluoro-2-(naphthalene-2-carbonyloxy)propane-1-sulfonate;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;triphenylsulfanium
CID 160482655
2-(Adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-bicyclo[2.2.1]heptanyl(difluoro)methanesulfonate;1-(2-bicyclo[2.2.1]heptanyl)-1,1,3,3,3-pentafluoro-2-methylpropane-2-sulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;(4-tert-butylphenyl)-diphenylsulfanium;1,1-difluoro-2-oxo-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate;dimethyl(phenyl)sulfanium;methyl(diphenyl)sulfanium;1,1,3,3,3-pentafluoro-2-(naphthalene-2-carbonyloxy)propane-1-sulfonate;triphenylsulfanium
CID 161629814
2-(Adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-bicyclo[2.2.1]heptanyl(difluoro)methanesulfonate;1-(2-bicyclo[2.2.1]heptanyl)-1,1,3,3,3-pentafluoro-2-methylpropane-2-sulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;(4-tert-butylphenyl)-diphenylsulfanium;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;cyclohexyl-methyl-phenylsulfanium;1,1-difluoro-2-oxo-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate;dimethyl(phenyl)sulfanium;1,1,3,3,3-pentafluoro-2-(naphthalene-2-carbonyloxy)propane-1-sulfonate;triphenylsulfanium
CID 161768538
2,3,5,6-Tetrafluoro-4-[2,4,6-tris(2-bicyclo[2.2.1]heptanyl)benzoyl]oxybenzenesulfonate
CID 176604868
2-[1-[3-[3,5-Dicyclohexyl-2-[3,5-di(propan-2-yl)-4-sulfophenoxy]carbonylphenyl]cyclohexyl]propan-2-yl]-5-methyl-4-[2,4,6-tri(propan-2-yl)benzoyl]oxybenzenesulfonic acid
CID 126723651
2-[1-[4-[3-Cyclohexyl-5-sulfo-2-[2,4,6-tri(propan-2-yl)benzoyl]oxyphenyl]cyclohexyl]propan-2-yl]-5-methyl-4-[2,4,6-tri(propan-2-yl)benzoyl]oxybenzenesulfonic acid
CID 129106058
5-Methyl-2-propan-2-yl-4-(2,4,6-tricyclohexylbenzoyl)oxybenzenesulfonic acid
CID 130261073
4-[2-[1-[3-[5-Cyclohexyl-2-[3,5-di(propan-2-yl)-4-sulfophenoxy]sulfonyl-3-[3-[1-[3-propan-2-yl-2-sulfo-5-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxyphenyl]ethyl]cyclohexyl]phenyl]cyclohexyl]propan-2-yl]-4,6-di(propan-2-yl)benzoyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonic acid
CID 134240828

Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butylbenzoyl)oxy-2,6-dicyclopentylbenzenesulfonate;4-(4-tert-butylbenzoyl)oxy-5-methyl-2-propan-2-ylbenzenesulfonate;4-[3,5-di(propan-2-yl)benzoyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonate;4-(2,4,6-tricyclohexylbenzoyl)oxybenzenesulfonate;4-[2,4,6-tris(2-bicyclo[2.2.1]heptanyl)benzoyl]oxybenzenesulfonate?
The IUPAC name of 4-(4-tert-butylbenzoyl)oxy-2,6-dicyclopentylbenzenesulfonate;4-(4-tert-butylbenzoyl)oxy-5-methyl-2-propan-2-ylbenzenesulfonate;4-[3,5-di(propan-2-yl)benzoyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonate;4-(2,4,6-tricyclohexylbenzoyl)oxybenzenesulfonate;4-[2,4,6-tris(2-bicyclo[2.2.1]heptanyl)benzoyl]oxybenzenesulfonate (CID 164979144) is 4-(4-tert-butylbenzoyl)oxy-2,6-dicyclopentylbenzenesulfonate;4-(4-tert-butylbenzoyl)oxy-5-methyl-2-propan-2-ylbenzenesulfonate;4-[3,5-di(propan-2-yl)benzoyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonate;4-(2,4,6-tricyclohexylbenzoyl)oxybenzenesulfonate;4-[2,4,6-tris(2-bicyclo[2.2.1]heptanyl)benzoyl]oxybenzenesulfonate.
What is the SMILES notation for 4-(4-tert-butylbenzoyl)oxy-2,6-dicyclopentylbenzenesulfonate;4-(4-tert-butylbenzoyl)oxy-5-methyl-2-propan-2-ylbenzenesulfonate;4-[3,5-di(propan-2-yl)benzoyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonate;4-(2,4,6-tricyclohexylbenzoyl)oxybenzenesulfonate;4-[2,4,6-tris(2-bicyclo[2.2.1]heptanyl)benzoyl]oxybenzenesulfonate?
The canonical SMILES for 4-(4-tert-butylbenzoyl)oxy-2,6-dicyclopentylbenzenesulfonate;4-(4-tert-butylbenzoyl)oxy-5-methyl-2-propan-2-ylbenzenesulfonate;4-[3,5-di(propan-2-yl)benzoyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonate;4-(2,4,6-tricyclohexylbenzoyl)oxybenzenesulfonate;4-[2,4,6-tris(2-bicyclo[2.2.1]heptanyl)benzoyl]oxybenzenesulfonate is CC(C)(C)c1ccc(C(=O)Oc2cc(C3CCCC3)c(S(=O)(=O)[O-])c(C3CCCC3)c2)cc1.Cc1cc(S(=O)(=O)[O-])c(C(C)C)cc1OC(=O)c1cc(C(C)C)cc(C(C)C)c1.Cc1cc(S(=O)(=O)[O-])c(C(C)C)cc1OC(=O)c1ccc(C(C)(C)C)cc1.O=C(Oc1ccc(S(=O)(=O)[O-])cc1)c1c(C2CC3CCC2C3)cc(C2CC3CCC2C3)cc1C1CC2CCC1C2.O=C(Oc1ccc(S(=O)(=O)[O-])cc1)c1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1.
What is the InChIKey of 4-(4-tert-butylbenzoyl)oxy-2,6-dicyclopentylbenzenesulfonate;4-(4-tert-butylbenzoyl)oxy-5-methyl-2-propan-2-ylbenzenesulfonate;4-[3,5-di(propan-2-yl)benzoyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonate;4-(2,4,6-tricyclohexylbenzoyl)oxybenzenesulfonate;4-[2,4,6-tris(2-bicyclo[2.2.1]heptanyl)benzoyl]oxybenzenesulfonate?
The InChIKey is FFKAZZFHPQJJLL-UHFFFAOYSA-I. The full InChI is InChI=1S/C34H40O5S.C31H40O5S.C27H34O5S.C23H30O5S.C21H26O5S/c35-34(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(36-26-16-18-27(19-17-26)37(33,34)35)30-28(23-12-6-2-7-13-23)20-25(22-10-4-1-5-11-22)21-29(30)24-14-8-3-9-15-24;1-27(2,3)21-14-12-20(13-15-21)26(28)32-22-16-23(18-8-4-5-9-18)25(33(29,30)31)24(17-22)19-10-6-7-11-19;1-13(2)17-9-18(14(3)4)11-19(10-17)23(24)28-21-12-20(15(5)6)22(8-16(21)7)29(25,26)27;1-13(2)17-12-18(14(3)11-19(17)27(23,24)25)26-20(22)15-7-9-16(10-8-15)21(4,5)6/h7-10,17-24,28-30H,1-6,11-16H2,(H,36,37,38);16-24H,1-15H2,(H,33,34,35);12-19H,4-11H2,1-3H3,(H,29,30,31);8-15H,1-7H3,(H,25,26,27);7-13H,1-6H3,(H,23,24,25)/p-5.
What are the key properties of 4-(4-tert-butylbenzoyl)oxy-2,6-dicyclopentylbenzenesulfonate;4-(4-tert-butylbenzoyl)oxy-5-methyl-2-propan-2-ylbenzenesulfonate;4-[3,5-di(propan-2-yl)benzoyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonate;4-(2,4,6-tricyclohexylbenzoyl)oxybenzenesulfonate;4-[2,4,6-tris(2-bicyclo[2.2.1]heptanyl)benzoyl]oxybenzenesulfonate?
4-(4-tert-butylbenzoyl)oxy-2,6-dicyclopentylbenzenesulfonate;4-(4-tert-butylbenzoyl)oxy-5-methyl-2-propan-2-ylbenzenesulfonate;4-[3,5-di(propan-2-yl)benzoyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonate;4-(2,4,6-tricyclohexylbenzoyl)oxybenzenesulfonate;4-[2,4,6-tris(2-bicyclo[2.2.1]heptanyl)benzoyl]oxybenzenesulfonate has a molecular weight of 2360.13 g/mol, XLogP of 31.92, 27 rotatable bonds, 0 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butylbenzoyl)oxy-2,6-dicyclopentylbenzenesulfonate;4-(4-tert-butylbenzoyl)oxy-5-methyl-2-propan-2-ylbenzenesulfonate;4-[3,5-di(propan-2-yl)benzoyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonate;4-(2,4,6-tricyclohexylbenzoyl)oxybenzenesulfonate;4-[2,4,6-tris(2-bicyclo[2.2.1]heptanyl)benzoyl]oxybenzenesulfonate is sourced from PubChem (CID 164979144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).