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

C150H199O26S6-5 — CID 160980088

IUPAC4-(4-tert-butylbenzoyl)oxy-2,6-dicyclopentylbenzenesulfonate;4-(4-cyclododecylbenzoyl)oxy-2,6-dicyclopentylbenzenesulfonate;2,6-dicyclohexyl-4-(3,5-ditert-butylbenzoyl)oxybenzenesulfonate;2,6-dicyclohexyl-4-(3,5-ditert-butylphenyl)sulfonyloxybenzenesulfonate;4-[3,5-di(propan-2-yl)benzoyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonate
SMILESCC(C)(C)c1cc(C(=O)Oc2cc(C3CCCCC3)c(S(=O)(=O)[O-])c(C3CCCCC3)c2)cc(C(C)(C)C)c1.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)(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.O=C(Oc1cc(C2CCCC2)c(S(=O)(=O)[O-])c(C2CCCC2)c1)c1ccc(C2CCCCCCCCCCC2)cc1
InChIInChI=1S/C35H48O5S.C33H46O5S.C32H46O6S2.C27H34O5S.C23H30O5S/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;1-32(2,3)25-17-24(18-26(19-25)33(4,5)6)31(34)38-27-20-28(22-13-9-7-10-14-22)30(39(35,36)37)29(21-27)23-15-11-8-12-16-23;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;1-27(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/h20-26,28-29H,1-19H2,(H,37,38,39);17-23H,7-16H2,1-6H3,(H,35,36,37);17-23H,7-16H2,1-6H3,(H,33,34,35);12-19H,4-11H2,1-3H3,(H,29,30,31);8-15H,1-7H3,(H,25,26,27)/p-5
InChIKeySZJZOSOJZJBVAO-UHFFFAOYSA-I
MW2610.62 g/mol
LogP37.97
Rot. Bonds28

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

4-(4-tert-butylbenzoyl)oxy-2,6-dicyclopentylbenzenesulfonate;4-(4-cyclododecylbenzoyl)oxy-2,6-dicyclopentylbenzenesulfonate;2,6-dicyclohexyl-4-(3,5-ditert-butylbenzoyl)oxybenzenesulfonate;2,6-dicyclohexyl-4-(3,5-ditert-butylphenyl)sulfonyloxybenzenesulfonate;4-[3,5-di(propan-2-yl)benzoyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonate (PubChem CID 160980088) has the molecular formula C150H199O26S6-5 and a molecular weight of 2610.62 g/mol. Its IUPAC name is 4-(4-tert-butylbenzoyl)oxy-2,6-dicyclopentylbenzenesulfonate;4-(4-cyclododecylbenzoyl)oxy-2,6-dicyclopentylbenzenesulfonate;2,6-dicyclohexyl-4-(3,5-ditert-butylbenzoyl)oxybenzenesulfonate;2,6-dicyclohexyl-4-(3,5-ditert-butylphenyl)sulfonyloxybenzenesulfonate;4-[3,5-di(propan-2-yl)benzoyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonate.

Molecular Properties

Compound Name4-(4-tert-butylbenzoyl)oxy-2,6-dicyclopentylbenzenesulfonate;4-(4-cyclododecylbenzoyl)oxy-2,6-dicyclopentylbenzenesulfonate;2,6-dicyclohexyl-4-(3,5-ditert-butylbenzoyl)oxybenzenesulfonate;2,6-dicyclohexyl-4-(3,5-ditert-butylphenyl)sulfonyloxybenzenesulfonate;4-[3,5-di(propan-2-yl)benzoyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonate
PubChem CID160980088
Molecular FormulaC150H199O26S6-5
Molecular Weight2610.62 g/mol
Exact Mass2608.26
IUPAC Name4-(4-tert-butylbenzoyl)oxy-2,6-dicyclopentylbenzenesulfonate;4-(4-cyclododecylbenzoyl)oxy-2,6-dicyclopentylbenzenesulfonate;2,6-dicyclohexyl-4-(3,5-ditert-butylbenzoyl)oxybenzenesulfonate;2,6-dicyclohexyl-4-(3,5-ditert-butylphenyl)sulfonyloxybenzenesulfonate;4-[3,5-di(propan-2-yl)benzoyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonate
SMILESCC(C)(C)c1cc(C(=O)Oc2cc(C3CCCCC3)c(S(=O)(=O)[O-])c(C3CCCCC3)c2)cc(C(C)(C)C)c1.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)(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.O=C(Oc1cc(C2CCCC2)c(S(=O)(=O)[O-])c(C2CCCC2)c1)c1ccc(C2CCCCCCCCCCC2)cc1
InChIInChI=1S/C35H48O5S.C33H46O5S.C32H46O6S2.C27H34O5S.C23H30O5S/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;1-32(2,3)25-17-24(18-26(19-25)33(4,5)6)31(34)38-27-20-28(22-13-9-7-10-14-22)30(39(35,36)37)29(21-27)23-15-11-8-12-16-23;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;1-27(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/h20-26,28-29H,1-19H2,(H,37,38,39);17-23H,7-16H2,1-6H3,(H,35,36,37);17-23H,7-16H2,1-6H3,(H,33,34,35);12-19H,4-11H2,1-3H3,(H,29,30,31);8-15H,1-7H3,(H,25,26,27)/p-5
InChIKeySZJZOSOJZJBVAO-UHFFFAOYSA-I
XLogP37.97
TPSA434.57 Ų
H-Bond Donors
H-Bond Acceptors26
Rotatable Bonds28
Heavy Atoms182
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002610.62
LogP ≤ 537.97
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-tert-butylbenzoyl)oxy-2,6-dicyclopentylbenzenesulfonate;4-(4-cyclododecylbenzoyl)oxy-2,6-dicyclopentylbenzenesulfonate;2,6-dicyclohexyl-4-(3,5-ditert-butylbenzoyl)oxybenzenesulfonate;2,6-dicyclohexyl-4-(3,5-ditert-butylphenyl)sulfonyloxybenzenesulfonate;4-[3,5-di(propan-2-yl)benzoyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonate with MolForge

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Related Compounds

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
4-(4-Tert-butylbenzoyl)oxy-2,6-dicyclopentylbenzenesulfonic acid
CID 121244378
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-Cyclohexylbenzoyl)oxy-5-methyl-2-propan-2-ylbenzenesulfonate
CID 140708468
4-(4-Cyclododecylbenzoyl)oxy-2,6-dicyclopentylbenzenesulfonate
CID 140708474
4-(4-Tert-butylbenzoyl)oxy-2,6-dicyclopentylbenzenesulfonate
CID 140708478
4-(4-Cyclohexylbenzoyl)oxy-2,5-di(propan-2-yl)benzenesulfonate
CID 140708484
2,6-Dicyclohexyl-4-(3,5-ditert-butylbenzoyl)oxybenzenesulfonate
CID 140708489
4-(4-Tert-butylbenzoyl)oxy-5-methyl-2-propan-2-ylbenzenesulfonate
CID 140708496

Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butylbenzoyl)oxy-2,6-dicyclopentylbenzenesulfonate;4-(4-cyclododecylbenzoyl)oxy-2,6-dicyclopentylbenzenesulfonate;2,6-dicyclohexyl-4-(3,5-ditert-butylbenzoyl)oxybenzenesulfonate;2,6-dicyclohexyl-4-(3,5-ditert-butylphenyl)sulfonyloxybenzenesulfonate;4-[3,5-di(propan-2-yl)benzoyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonate?
The IUPAC name of 4-(4-tert-butylbenzoyl)oxy-2,6-dicyclopentylbenzenesulfonate;4-(4-cyclododecylbenzoyl)oxy-2,6-dicyclopentylbenzenesulfonate;2,6-dicyclohexyl-4-(3,5-ditert-butylbenzoyl)oxybenzenesulfonate;2,6-dicyclohexyl-4-(3,5-ditert-butylphenyl)sulfonyloxybenzenesulfonate;4-[3,5-di(propan-2-yl)benzoyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonate (CID 160980088) is 4-(4-tert-butylbenzoyl)oxy-2,6-dicyclopentylbenzenesulfonate;4-(4-cyclododecylbenzoyl)oxy-2,6-dicyclopentylbenzenesulfonate;2,6-dicyclohexyl-4-(3,5-ditert-butylbenzoyl)oxybenzenesulfonate;2,6-dicyclohexyl-4-(3,5-ditert-butylphenyl)sulfonyloxybenzenesulfonate;4-[3,5-di(propan-2-yl)benzoyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonate.
What is the SMILES notation for 4-(4-tert-butylbenzoyl)oxy-2,6-dicyclopentylbenzenesulfonate;4-(4-cyclododecylbenzoyl)oxy-2,6-dicyclopentylbenzenesulfonate;2,6-dicyclohexyl-4-(3,5-ditert-butylbenzoyl)oxybenzenesulfonate;2,6-dicyclohexyl-4-(3,5-ditert-butylphenyl)sulfonyloxybenzenesulfonate;4-[3,5-di(propan-2-yl)benzoyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonate?
The canonical SMILES for 4-(4-tert-butylbenzoyl)oxy-2,6-dicyclopentylbenzenesulfonate;4-(4-cyclododecylbenzoyl)oxy-2,6-dicyclopentylbenzenesulfonate;2,6-dicyclohexyl-4-(3,5-ditert-butylbenzoyl)oxybenzenesulfonate;2,6-dicyclohexyl-4-(3,5-ditert-butylphenyl)sulfonyloxybenzenesulfonate;4-[3,5-di(propan-2-yl)benzoyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonate is CC(C)(C)c1cc(C(=O)Oc2cc(C3CCCCC3)c(S(=O)(=O)[O-])c(C3CCCCC3)c2)cc(C(C)(C)C)c1.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)(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.O=C(Oc1cc(C2CCCC2)c(S(=O)(=O)[O-])c(C2CCCC2)c1)c1ccc(C2CCCCCCCCCCC2)cc1.
What is the InChIKey of 4-(4-tert-butylbenzoyl)oxy-2,6-dicyclopentylbenzenesulfonate;4-(4-cyclododecylbenzoyl)oxy-2,6-dicyclopentylbenzenesulfonate;2,6-dicyclohexyl-4-(3,5-ditert-butylbenzoyl)oxybenzenesulfonate;2,6-dicyclohexyl-4-(3,5-ditert-butylphenyl)sulfonyloxybenzenesulfonate;4-[3,5-di(propan-2-yl)benzoyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonate?
The InChIKey is SZJZOSOJZJBVAO-UHFFFAOYSA-I. The full InChI is InChI=1S/C35H48O5S.C33H46O5S.C32H46O6S2.C27H34O5S.C23H30O5S/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;1-32(2,3)25-17-24(18-26(19-25)33(4,5)6)31(34)38-27-20-28(22-13-9-7-10-14-22)30(39(35,36)37)29(21-27)23-15-11-8-12-16-23;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;1-27(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/h20-26,28-29H,1-19H2,(H,37,38,39);17-23H,7-16H2,1-6H3,(H,35,36,37);17-23H,7-16H2,1-6H3,(H,33,34,35);12-19H,4-11H2,1-3H3,(H,29,30,31);8-15H,1-7H3,(H,25,26,27)/p-5.
What are the key properties of 4-(4-tert-butylbenzoyl)oxy-2,6-dicyclopentylbenzenesulfonate;4-(4-cyclododecylbenzoyl)oxy-2,6-dicyclopentylbenzenesulfonate;2,6-dicyclohexyl-4-(3,5-ditert-butylbenzoyl)oxybenzenesulfonate;2,6-dicyclohexyl-4-(3,5-ditert-butylphenyl)sulfonyloxybenzenesulfonate;4-[3,5-di(propan-2-yl)benzoyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonate?
4-(4-tert-butylbenzoyl)oxy-2,6-dicyclopentylbenzenesulfonate;4-(4-cyclododecylbenzoyl)oxy-2,6-dicyclopentylbenzenesulfonate;2,6-dicyclohexyl-4-(3,5-ditert-butylbenzoyl)oxybenzenesulfonate;2,6-dicyclohexyl-4-(3,5-ditert-butylphenyl)sulfonyloxybenzenesulfonate;4-[3,5-di(propan-2-yl)benzoyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonate has a molecular weight of 2610.62 g/mol, XLogP of 37.97, 28 rotatable bonds, 0 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butylbenzoyl)oxy-2,6-dicyclopentylbenzenesulfonate;4-(4-cyclododecylbenzoyl)oxy-2,6-dicyclopentylbenzenesulfonate;2,6-dicyclohexyl-4-(3,5-ditert-butylbenzoyl)oxybenzenesulfonate;2,6-dicyclohexyl-4-(3,5-ditert-butylphenyl)sulfonyloxybenzenesulfonate;4-[3,5-di(propan-2-yl)benzoyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonate is sourced from PubChem (CID 160980088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).