4-[4-(2-bicyclo[2.2.1]heptanyl)benzoyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonate;4-(4-cyclododecylbenzoyl)oxy-2,6-dicyclopentylbenzenesulfonate;4-(4-cyclohexylbenzoyl)oxy-5-methyl-2-propan-2-ylbenzenesulfonate;2,6-dicyclohexyl-4-(3,5-ditert-butylphenyl)sulfonyloxybenzenesulfonate;2,6-dicyclohexyl-4-[3,5-di(propan-2-yl)benzoyl]oxybenzenesulfonate

C145H187O26S6-5 — CID 165027958

IUPAC4-[4-(2-bicyclo[2.2.1]heptanyl)benzoyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonate;4-(4-cyclododecylbenzoyl)oxy-2,6-dicyclopentylbenzenesulfonate;4-(4-cyclohexylbenzoyl)oxy-5-methyl-2-propan-2-ylbenzenesulfonate;2,6-dicyclohexyl-4-(3,5-ditert-butylphenyl)sulfonyloxybenzenesulfonate;2,6-dicyclohexyl-4-[3,5-di(propan-2-yl)benzoyl]oxybenzenesulfonate
SMILESCC(C)(C)c1cc(C(C)(C)C)cc(S(=O)(=O)Oc2cc(C3CCCCC3)c(S(=O)(=O)[O-])c(C3CCCCC3)c2)c1.CC(C)c1cc(C(=O)Oc2cc(C3CCCCC3)c(S(=O)(=O)[O-])c(C3CCCCC3)c2)cc(C(C)C)c1.Cc1cc(S(=O)(=O)[O-])c(C(C)C)cc1OC(=O)c1ccc(C2CC3CCC2C3)cc1.Cc1cc(S(=O)(=O)[O-])c(C(C)C)cc1OC(=O)c1ccc(C2CCCCC2)cc1.O=C(Oc1cc(C2CCCC2)c(S(=O)(=O)[O-])c(C2CCCC2)c1)c1ccc(C2CCCCCCCCCCC2)cc1
InChIInChI=1S/C35H48O5S.C32H46O6S2.C31H42O5S.C24H28O5S.C23H28O5S/c36-35(30-22-20-27(21-23-30)26-14-8-6-4-2-1-3-5-7-9-15-26)40-31-24-32(28-16-10-11-17-28)34(41(37,38)39)33(25-31)29-18-12-13-19-29;1-31(2,3)24-17-25(32(4,5)6)19-27(18-24)40(36,37)38-26-20-28(22-13-9-7-10-14-22)30(39(33,34)35)29(21-26)23-15-11-8-12-16-23;1-20(2)24-15-25(21(3)4)17-26(16-24)31(32)36-27-18-28(22-11-7-5-8-12-22)30(37(33,34)35)29(19-27)23-13-9-6-10-14-23;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;1-15(2)20-14-21(16(3)13-22(20)29(25,26)27)28-23(24)19-11-9-18(10-12-19)17-7-5-4-6-8-17/h20-26,28-29H,1-19H2,(H,37,38,39);17-23H,7-16H2,1-6H3,(H,33,34,35);15-23H,5-14H2,1-4H3,(H,33,34,35);6-10,13-14,16,19,21H,4-5,11-12H2,1-3H3,(H,26,27,28);9-15,17H,4-8H2,1-3H3,(H,25,26,27)/p-5
InChIKeyMEOOJBLFASWWDT-UHFFFAOYSA-I
MW2538.47 g/mol
LogP36.15
Rot. Bonds29

About 4-[4-(2-bicyclo[2.2.1]heptanyl)benzoyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonate;4-(4-cyclododecylbenzoyl)oxy-2,6-dicyclopentylbenzenesulfonate;4-(4-cyclohexylbenzoyl)oxy-5-methyl-2-propan-2-ylbenzenesulfonate;2,6-dicyclohexyl-4-(3,5-ditert-butylphenyl)sulfonyloxybenzenesulfonate;2,6-dicyclohexyl-4-[3,5-di(propan-2-yl)benzoyl]oxybenzenesulfonate

4-[4-(2-bicyclo[2.2.1]heptanyl)benzoyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonate;4-(4-cyclododecylbenzoyl)oxy-2,6-dicyclopentylbenzenesulfonate;4-(4-cyclohexylbenzoyl)oxy-5-methyl-2-propan-2-ylbenzenesulfonate;2,6-dicyclohexyl-4-(3,5-ditert-butylphenyl)sulfonyloxybenzenesulfonate;2,6-dicyclohexyl-4-[3,5-di(propan-2-yl)benzoyl]oxybenzenesulfonate (PubChem CID 165027958) has the molecular formula C145H187O26S6-5 and a molecular weight of 2538.47 g/mol. Its IUPAC name is 4-[4-(2-bicyclo[2.2.1]heptanyl)benzoyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonate;4-(4-cyclododecylbenzoyl)oxy-2,6-dicyclopentylbenzenesulfonate;4-(4-cyclohexylbenzoyl)oxy-5-methyl-2-propan-2-ylbenzenesulfonate;2,6-dicyclohexyl-4-(3,5-ditert-butylphenyl)sulfonyloxybenzenesulfonate;2,6-dicyclohexyl-4-[3,5-di(propan-2-yl)benzoyl]oxybenzenesulfonate.

Molecular Properties

Compound Name4-[4-(2-bicyclo[2.2.1]heptanyl)benzoyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonate;4-(4-cyclododecylbenzoyl)oxy-2,6-dicyclopentylbenzenesulfonate;4-(4-cyclohexylbenzoyl)oxy-5-methyl-2-propan-2-ylbenzenesulfonate;2,6-dicyclohexyl-4-(3,5-ditert-butylphenyl)sulfonyloxybenzenesulfonate;2,6-dicyclohexyl-4-[3,5-di(propan-2-yl)benzoyl]oxybenzenesulfonate
PubChem CID165027958
Molecular FormulaC145H187O26S6-5
Molecular Weight2538.47 g/mol
Exact Mass2536.17
IUPAC Name4-[4-(2-bicyclo[2.2.1]heptanyl)benzoyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonate;4-(4-cyclododecylbenzoyl)oxy-2,6-dicyclopentylbenzenesulfonate;4-(4-cyclohexylbenzoyl)oxy-5-methyl-2-propan-2-ylbenzenesulfonate;2,6-dicyclohexyl-4-(3,5-ditert-butylphenyl)sulfonyloxybenzenesulfonate;2,6-dicyclohexyl-4-[3,5-di(propan-2-yl)benzoyl]oxybenzenesulfonate
SMILESCC(C)(C)c1cc(C(C)(C)C)cc(S(=O)(=O)Oc2cc(C3CCCCC3)c(S(=O)(=O)[O-])c(C3CCCCC3)c2)c1.CC(C)c1cc(C(=O)Oc2cc(C3CCCCC3)c(S(=O)(=O)[O-])c(C3CCCCC3)c2)cc(C(C)C)c1.Cc1cc(S(=O)(=O)[O-])c(C(C)C)cc1OC(=O)c1ccc(C2CC3CCC2C3)cc1.Cc1cc(S(=O)(=O)[O-])c(C(C)C)cc1OC(=O)c1ccc(C2CCCCC2)cc1.O=C(Oc1cc(C2CCCC2)c(S(=O)(=O)[O-])c(C2CCCC2)c1)c1ccc(C2CCCCCCCCCCC2)cc1
InChIInChI=1S/C35H48O5S.C32H46O6S2.C31H42O5S.C24H28O5S.C23H28O5S/c36-35(30-22-20-27(21-23-30)26-14-8-6-4-2-1-3-5-7-9-15-26)40-31-24-32(28-16-10-11-17-28)34(41(37,38)39)33(25-31)29-18-12-13-19-29;1-31(2,3)24-17-25(32(4,5)6)19-27(18-24)40(36,37)38-26-20-28(22-13-9-7-10-14-22)30(39(33,34)35)29(21-26)23-15-11-8-12-16-23;1-20(2)24-15-25(21(3)4)17-26(16-24)31(32)36-27-18-28(22-11-7-5-8-12-22)30(37(33,34)35)29(19-27)23-13-9-6-10-14-23;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;1-15(2)20-14-21(16(3)13-22(20)29(25,26)27)28-23(24)19-11-9-18(10-12-19)17-7-5-4-6-8-17/h20-26,28-29H,1-19H2,(H,37,38,39);17-23H,7-16H2,1-6H3,(H,33,34,35);15-23H,5-14H2,1-4H3,(H,33,34,35);6-10,13-14,16,19,21H,4-5,11-12H2,1-3H3,(H,26,27,28);9-15,17H,4-8H2,1-3H3,(H,25,26,27)/p-5
InChIKeyMEOOJBLFASWWDT-UHFFFAOYSA-I
XLogP36.15
TPSA434.57 Ų
H-Bond Donors
H-Bond Acceptors26
Rotatable Bonds29
Heavy Atoms177
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002538.47
LogP ≤ 536.15
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-(2-bicyclo[2.2.1]heptanyl)benzoyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonate;4-(4-cyclododecylbenzoyl)oxy-2,6-dicyclopentylbenzenesulfonate;4-(4-cyclohexylbenzoyl)oxy-5-methyl-2-propan-2-ylbenzenesulfonate;2,6-dicyclohexyl-4-(3,5-ditert-butylphenyl)sulfonyloxybenzenesulfonate;2,6-dicyclohexyl-4-[3,5-di(propan-2-yl)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)-1,1,3,3,3-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
1-Benzyl-4-butoxybenzene;2-butoxycarbonylbenzenesulfonic acid;bis(1-tert-butyl-4-[(4-tert-butylphenyl)methyl]benzene);bis(1-ethyl-7,7-dimethylbicyclo[2.2.1]heptan-2-one);1-(2-methylbutan-2-yl)-4-[[4-(2-methylbutan-2-yl)phenyl]methyl]benzene;bis(2,3,4,5,6-pentafluorobenzenesulfonic acid);toluene;bis(trifluoromethanesulfonic acid);2,4,6-tri(propan-2-yl)benzenesulfonic acid
CID 159961899
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
4-(4-Tert-butylbenzoyl)oxy-2,6-dicyclopentylbenzenesulfonate
CID 140708478
4-(4-Tert-butyl-2-propan-2-ylbenzoyl)oxy-2,6-dicyclopentylbenzenesulfonate
CID 140770668
5-Methyl-2-propan-2-yl-4-(2,4,6-tricyclohexylbenzoyl)oxybenzenesulfonate
CID 140799830
bis(9H-fluoren-1-yl) 1-(9H-fluoren-9-ylmethoxycarbonyloxysulfinyl)-3-(9H-fluoren-9-ylmethoxycarbonyloxysulfonyl)-9H-fluorene-2,4-dicarboxylate
CID 141015314
4-[4-[3-[4-[5-[4-[7-[3-[5-(4-Cyclododecylbenzoyl)oxy-3-cyclopentyl-2-sulfophenyl]cyclopentyl]cyclododecyl]phenyl]sulfonyloxy-3-cyclohexyl-2-sulfophenyl]cyclohexyl]cyclohexyl]benzoyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonic acid
CID 146264780

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-(4-cyclododecylbenzoyl)oxy-2,6-dicyclopentylbenzenesulfonate;4-(4-cyclohexylbenzoyl)oxy-5-methyl-2-propan-2-ylbenzenesulfonate;2,6-dicyclohexyl-4-(3,5-ditert-butylphenyl)sulfonyloxybenzenesulfonate;2,6-dicyclohexyl-4-[3,5-di(propan-2-yl)benzoyl]oxybenzenesulfonate?
The IUPAC name of 4-[4-(2-bicyclo[2.2.1]heptanyl)benzoyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonate;4-(4-cyclododecylbenzoyl)oxy-2,6-dicyclopentylbenzenesulfonate;4-(4-cyclohexylbenzoyl)oxy-5-methyl-2-propan-2-ylbenzenesulfonate;2,6-dicyclohexyl-4-(3,5-ditert-butylphenyl)sulfonyloxybenzenesulfonate;2,6-dicyclohexyl-4-[3,5-di(propan-2-yl)benzoyl]oxybenzenesulfonate (CID 165027958) is 4-[4-(2-bicyclo[2.2.1]heptanyl)benzoyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonate;4-(4-cyclododecylbenzoyl)oxy-2,6-dicyclopentylbenzenesulfonate;4-(4-cyclohexylbenzoyl)oxy-5-methyl-2-propan-2-ylbenzenesulfonate;2,6-dicyclohexyl-4-(3,5-ditert-butylphenyl)sulfonyloxybenzenesulfonate;2,6-dicyclohexyl-4-[3,5-di(propan-2-yl)benzoyl]oxybenzenesulfonate.
What is the SMILES notation for 4-[4-(2-bicyclo[2.2.1]heptanyl)benzoyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonate;4-(4-cyclododecylbenzoyl)oxy-2,6-dicyclopentylbenzenesulfonate;4-(4-cyclohexylbenzoyl)oxy-5-methyl-2-propan-2-ylbenzenesulfonate;2,6-dicyclohexyl-4-(3,5-ditert-butylphenyl)sulfonyloxybenzenesulfonate;2,6-dicyclohexyl-4-[3,5-di(propan-2-yl)benzoyl]oxybenzenesulfonate?
The canonical SMILES for 4-[4-(2-bicyclo[2.2.1]heptanyl)benzoyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonate;4-(4-cyclododecylbenzoyl)oxy-2,6-dicyclopentylbenzenesulfonate;4-(4-cyclohexylbenzoyl)oxy-5-methyl-2-propan-2-ylbenzenesulfonate;2,6-dicyclohexyl-4-(3,5-ditert-butylphenyl)sulfonyloxybenzenesulfonate;2,6-dicyclohexyl-4-[3,5-di(propan-2-yl)benzoyl]oxybenzenesulfonate is CC(C)(C)c1cc(C(C)(C)C)cc(S(=O)(=O)Oc2cc(C3CCCCC3)c(S(=O)(=O)[O-])c(C3CCCCC3)c2)c1.CC(C)c1cc(C(=O)Oc2cc(C3CCCCC3)c(S(=O)(=O)[O-])c(C3CCCCC3)c2)cc(C(C)C)c1.Cc1cc(S(=O)(=O)[O-])c(C(C)C)cc1OC(=O)c1ccc(C2CC3CCC2C3)cc1.Cc1cc(S(=O)(=O)[O-])c(C(C)C)cc1OC(=O)c1ccc(C2CCCCC2)cc1.O=C(Oc1cc(C2CCCC2)c(S(=O)(=O)[O-])c(C2CCCC2)c1)c1ccc(C2CCCCCCCCCCC2)cc1.
What is the InChIKey of 4-[4-(2-bicyclo[2.2.1]heptanyl)benzoyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonate;4-(4-cyclododecylbenzoyl)oxy-2,6-dicyclopentylbenzenesulfonate;4-(4-cyclohexylbenzoyl)oxy-5-methyl-2-propan-2-ylbenzenesulfonate;2,6-dicyclohexyl-4-(3,5-ditert-butylphenyl)sulfonyloxybenzenesulfonate;2,6-dicyclohexyl-4-[3,5-di(propan-2-yl)benzoyl]oxybenzenesulfonate?
The InChIKey is MEOOJBLFASWWDT-UHFFFAOYSA-I. The full InChI is InChI=1S/C35H48O5S.C32H46O6S2.C31H42O5S.C24H28O5S.C23H28O5S/c36-35(30-22-20-27(21-23-30)26-14-8-6-4-2-1-3-5-7-9-15-26)40-31-24-32(28-16-10-11-17-28)34(41(37,38)39)33(25-31)29-18-12-13-19-29;1-31(2,3)24-17-25(32(4,5)6)19-27(18-24)40(36,37)38-26-20-28(22-13-9-7-10-14-22)30(39(33,34)35)29(21-26)23-15-11-8-12-16-23;1-20(2)24-15-25(21(3)4)17-26(16-24)31(32)36-27-18-28(22-11-7-5-8-12-22)30(37(33,34)35)29(19-27)23-13-9-6-10-14-23;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;1-15(2)20-14-21(16(3)13-22(20)29(25,26)27)28-23(24)19-11-9-18(10-12-19)17-7-5-4-6-8-17/h20-26,28-29H,1-19H2,(H,37,38,39);17-23H,7-16H2,1-6H3,(H,33,34,35);15-23H,5-14H2,1-4H3,(H,33,34,35);6-10,13-14,16,19,21H,4-5,11-12H2,1-3H3,(H,26,27,28);9-15,17H,4-8H2,1-3H3,(H,25,26,27)/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-(4-cyclododecylbenzoyl)oxy-2,6-dicyclopentylbenzenesulfonate;4-(4-cyclohexylbenzoyl)oxy-5-methyl-2-propan-2-ylbenzenesulfonate;2,6-dicyclohexyl-4-(3,5-ditert-butylphenyl)sulfonyloxybenzenesulfonate;2,6-dicyclohexyl-4-[3,5-di(propan-2-yl)benzoyl]oxybenzenesulfonate?
4-[4-(2-bicyclo[2.2.1]heptanyl)benzoyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonate;4-(4-cyclododecylbenzoyl)oxy-2,6-dicyclopentylbenzenesulfonate;4-(4-cyclohexylbenzoyl)oxy-5-methyl-2-propan-2-ylbenzenesulfonate;2,6-dicyclohexyl-4-(3,5-ditert-butylphenyl)sulfonyloxybenzenesulfonate;2,6-dicyclohexyl-4-[3,5-di(propan-2-yl)benzoyl]oxybenzenesulfonate has a molecular weight of 2538.47 g/mol, XLogP of 36.15, 29 rotatable bonds, 0 hydrogen bond donors, and 26 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-(4-cyclododecylbenzoyl)oxy-2,6-dicyclopentylbenzenesulfonate;4-(4-cyclohexylbenzoyl)oxy-5-methyl-2-propan-2-ylbenzenesulfonate;2,6-dicyclohexyl-4-(3,5-ditert-butylphenyl)sulfonyloxybenzenesulfonate;2,6-dicyclohexyl-4-[3,5-di(propan-2-yl)benzoyl]oxybenzenesulfonate is sourced from PubChem (CID 165027958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).