4-(4-cyclododecylbenzoyl)oxy-2,6-dicyclopentylbenzenesulfonate;4-(4-cyclododecylphenyl)sulfonyloxy-2,6-dicyclohexylbenzenesulfonate;2,6-dicyclohexyl-4-(3,5-ditert-butylphenyl)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

C157H221O29S9-5 — CID 157332593

IUPAC4-(4-cyclododecylbenzoyl)oxy-2,6-dicyclopentylbenzenesulfonate;4-(4-cyclododecylphenyl)sulfonyloxy-2,6-dicyclohexylbenzenesulfonate;2,6-dicyclohexyl-4-(3,5-ditert-butylphenyl)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
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(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.O=C(Oc1cc(C2CCCC2)c(S(=O)(=O)[O-])c(C2CCCC2)c1)c1ccc(C2CCCCCCCCCCC2)cc1.O=S(=O)([O-])c1c(C2CCCCC2)cc(OS(=O)(=O)c2ccc(C3CCCCCCCCCCC3)cc2)cc1C1CCCCC1
InChIInChI=1S/C36H52O6S2.C35H48O5S.C32H46O6S2.2C27H40O6S2/c37-43(38,39)36-34(30-18-12-8-13-19-30)26-32(27-35(36)31-20-14-9-15-21-31)42-44(40,41)33-24-22-29(23-25-33)28-16-10-6-4-2-1-3-5-7-11-17-28;36-35(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;1-15(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/h22-28,30-31H,1-21H2,(H,37,38,39);20-26,28-29H,1-19H2,(H,37,38,39);17-23H,7-16H2,1-6H3,(H,33,34,35);2*11-19H,1-10H3,(H,28,29,30)/p-5
InChIKeyBFLRQHOYRNHYBX-UHFFFAOYSA-I
MW2861.07 g/mol
LogP41.36
Rot. Bonds37

About 4-(4-cyclododecylbenzoyl)oxy-2,6-dicyclopentylbenzenesulfonate;4-(4-cyclododecylphenyl)sulfonyloxy-2,6-dicyclohexylbenzenesulfonate;2,6-dicyclohexyl-4-(3,5-ditert-butylphenyl)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

4-(4-cyclododecylbenzoyl)oxy-2,6-dicyclopentylbenzenesulfonate;4-(4-cyclododecylphenyl)sulfonyloxy-2,6-dicyclohexylbenzenesulfonate;2,6-dicyclohexyl-4-(3,5-ditert-butylphenyl)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 (PubChem CID 157332593) has the molecular formula C157H221O29S9-5 and a molecular weight of 2861.07 g/mol. Its IUPAC name is 4-(4-cyclododecylbenzoyl)oxy-2,6-dicyclopentylbenzenesulfonate;4-(4-cyclododecylphenyl)sulfonyloxy-2,6-dicyclohexylbenzenesulfonate;2,6-dicyclohexyl-4-(3,5-ditert-butylphenyl)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.

Molecular Properties

Compound Name4-(4-cyclododecylbenzoyl)oxy-2,6-dicyclopentylbenzenesulfonate;4-(4-cyclododecylphenyl)sulfonyloxy-2,6-dicyclohexylbenzenesulfonate;2,6-dicyclohexyl-4-(3,5-ditert-butylphenyl)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
PubChem CID157332593
Molecular FormulaC157H221O29S9-5
Molecular Weight2861.07 g/mol
Exact Mass2858.33
IUPAC Name4-(4-cyclododecylbenzoyl)oxy-2,6-dicyclopentylbenzenesulfonate;4-(4-cyclododecylphenyl)sulfonyloxy-2,6-dicyclohexylbenzenesulfonate;2,6-dicyclohexyl-4-(3,5-ditert-butylphenyl)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
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(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.O=C(Oc1cc(C2CCCC2)c(S(=O)(=O)[O-])c(C2CCCC2)c1)c1ccc(C2CCCCCCCCCCC2)cc1.O=S(=O)([O-])c1c(C2CCCCC2)cc(OS(=O)(=O)c2ccc(C3CCCCCCCCCCC3)cc2)cc1C1CCCCC1
InChIInChI=1S/C36H52O6S2.C35H48O5S.C32H46O6S2.2C27H40O6S2/c37-43(38,39)36-34(30-18-12-8-13-19-30)26-32(27-35(36)31-20-14-9-15-21-31)42-44(40,41)33-24-22-29(23-25-33)28-16-10-6-4-2-1-3-5-7-11-17-28;36-35(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;1-15(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/h22-28,30-31H,1-21H2,(H,37,38,39);20-26,28-29H,1-19H2,(H,37,38,39);17-23H,7-16H2,1-6H3,(H,33,34,35);2*11-19H,1-10H3,(H,28,29,30)/p-5
InChIKeyBFLRQHOYRNHYBX-UHFFFAOYSA-I
XLogP41.36
TPSA485.78 Ų
H-Bond Donors
H-Bond Acceptors29
Rotatable Bonds37
Heavy Atoms195
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002861.07
LogP ≤ 541.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1029

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-cyclododecylbenzoyl)oxy-2,6-dicyclopentylbenzenesulfonate;4-(4-cyclododecylphenyl)sulfonyloxy-2,6-dicyclohexylbenzenesulfonate;2,6-dicyclohexyl-4-(3,5-ditert-butylphenyl)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 with MolForge

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Related Compounds

4-[4-[4-[(3,6-Disulfo-1-naphthyl)oxycarbonyl]phenyl]benzoyl]oxynaphthalene-2,7-disulfonic acid
CID 455629
2-(Adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;4-tert-butylbenzoate;(4-tert-butylphenyl)-diphenylsulfanium;5-methyl-2-propan-2-yl-4-(2,4,6-tricyclohexylphenyl)sulfonyloxybenzenesulfonate;10-phenylphenoxathiin-10-ium;tris(triphenylsulfanium);bis(2,4,6-tri(propan-2-yl)benzenesulfonate)
CID 157550170
2-(1-Adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;1-(4-cyclohexylphenyl)-3,3-dimethyl-2-(thiolan-1-ium-1-yl)butan-1-one;bis(2,4,6-tricyclohexylbenzenesulfonate);triphenylsulfanium
CID 157983872
Bis((2-methyl-4-prop-2-enoylsulfanylphenyl) 4-(2-methylprop-2-enoylsulfanyl)benzoate);bis((3-methyl-4-prop-2-enoylsulfanylphenyl) 4-(2-methylprop-2-enoylsulfanyl)benzoate);(4-prop-2-enoylsulfanylphenyl) 3-methyl-4-(2-methylprop-2-enoylsulfanyl)benzoate;(4-prop-2-enoylsulfanylphenyl) 4-(2-methylprop-2-enoylsulfanyl)-2-(trifluoromethyl)benzoate
CID 159281950
Bis([2-methyl-4-(2-methylprop-2-enoylsulfanyl)phenyl] 4-prop-2-enoylsulfanylbenzoate);[3-methyl-4-(2-methylprop-2-enoylsulfanyl)phenyl] 4-prop-2-enoylsulfanylbenzoate;[4-(2-methylprop-2-enoylsulfanyl)phenyl] 2-methyl-4-prop-2-enoylsulfanylbenzoate;[4-(2-methylprop-2-enoylsulfanyl)phenyl] 3-methyl-4-prop-2-enoylsulfanylbenzoate;[4-(2-methylprop-2-enoylsulfanyl)phenyl] 4-prop-2-enoylsulfanyl-2-(trifluoromethyl)benzoate
CID 159366459
(1,1-Difluoro-1-methoxysulfonylpropan-2-yl) 4-prop-1-en-2-ylnaphthalene-1-carboxylate;(1,1-difluoro-1-methoxysulfonylpropan-2-yl) 5-prop-1-en-2-ylnaphthalene-1-carboxylate;(4-methoxysulfonylphenyl) 2-methylprop-2-enoate;methyl 2-ethenylbenzenesulfonate;methyl 3-ethenylbenzenesulfonate;methyl 4-ethenylbenzenesulfonate;(1,1,1,3,3-pentafluoro-3-methoxysulfonylpropan-2-yl) 6-prop-1-en-2-ylnaphthalene-2-carboxylate;(1,1,1,3,3-pentafluoro-3-methoxysulfonylpropan-2-yl) 7-prop-1-en-2-ylnaphthalene-1-carboxylate;(1,1,1-trifluoro-3-methoxysulfonylpropan-2-yl) 5-prop-1-en-2-ylnaphthalene-2-carboxylate;(1,1,1-trifluoro-3-methoxysulfonylpropan-2-yl) 7-prop-1-en-2-ylnaphthalene-2-carboxylate
CID 160342461
1-(Benzenesulfonylsulfonyl)-4-butan-2-ylbenzene;[4-(4-butan-2-ylbenzoyl)oxyphenyl]-phenyliodanium;[4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium;[4-(4-methoxyphenyl)sulfonylsulfonylphenyl] 2,2-dimethylbutanoate;1-oxidoperoxysulfanyl-3,5-bis(trifluoromethyl)benzene;2-oxidoperoxysulfanyl-1,3,5-tri(propan-2-yl)benzene
CID 160914017
4-[[4-[4-Fluoro-3-(1-propan-2-ylcyclopentyl)oxybenzoyl]oxy-1-adamantyl]methoxy]-5-methyl-2-propan-2-ylbenzenesulfonate
CID 177111532
4-[6-[(2-Ethyl-2-adamantyl)oxycarbonyloxy]-7-fluoronaphthalene-2-carbonyl]oxy-5,6,7,8-tetrahydronaphthalene-1-sulfonate
CID 177111687
4-(4-Tert-butylbenzoyl)oxy-2,6-dicyclopentylbenzenesulfonic acid
CID 121244378
4-(4-Cyclohexylbenzoyl)oxy-2,5-di(propan-2-yl)benzenesulfonic acid
CID 121244390
5-[2-Tert-butyl-5-[1-(4-tert-butylphenyl)ethyl]phenyl]-2-[4-(2,2,5,5-tetramethylhexan-3-yl)phenoxy]carbonylbenzenesulfonic acid
CID 123345726

Frequently Asked Questions

What is the IUPAC name of 4-(4-cyclododecylbenzoyl)oxy-2,6-dicyclopentylbenzenesulfonate;4-(4-cyclododecylphenyl)sulfonyloxy-2,6-dicyclohexylbenzenesulfonate;2,6-dicyclohexyl-4-(3,5-ditert-butylphenyl)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?
The IUPAC name of 4-(4-cyclododecylbenzoyl)oxy-2,6-dicyclopentylbenzenesulfonate;4-(4-cyclododecylphenyl)sulfonyloxy-2,6-dicyclohexylbenzenesulfonate;2,6-dicyclohexyl-4-(3,5-ditert-butylphenyl)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 (CID 157332593) is 4-(4-cyclododecylbenzoyl)oxy-2,6-dicyclopentylbenzenesulfonate;4-(4-cyclododecylphenyl)sulfonyloxy-2,6-dicyclohexylbenzenesulfonate;2,6-dicyclohexyl-4-(3,5-ditert-butylphenyl)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.
What is the SMILES notation for 4-(4-cyclododecylbenzoyl)oxy-2,6-dicyclopentylbenzenesulfonate;4-(4-cyclododecylphenyl)sulfonyloxy-2,6-dicyclohexylbenzenesulfonate;2,6-dicyclohexyl-4-(3,5-ditert-butylphenyl)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?
The canonical SMILES for 4-(4-cyclododecylbenzoyl)oxy-2,6-dicyclopentylbenzenesulfonate;4-(4-cyclododecylphenyl)sulfonyloxy-2,6-dicyclohexylbenzenesulfonate;2,6-dicyclohexyl-4-(3,5-ditert-butylphenyl)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 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(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.O=C(Oc1cc(C2CCCC2)c(S(=O)(=O)[O-])c(C2CCCC2)c1)c1ccc(C2CCCCCCCCCCC2)cc1.O=S(=O)([O-])c1c(C2CCCCC2)cc(OS(=O)(=O)c2ccc(C3CCCCCCCCCCC3)cc2)cc1C1CCCCC1.
What is the InChIKey of 4-(4-cyclododecylbenzoyl)oxy-2,6-dicyclopentylbenzenesulfonate;4-(4-cyclododecylphenyl)sulfonyloxy-2,6-dicyclohexylbenzenesulfonate;2,6-dicyclohexyl-4-(3,5-ditert-butylphenyl)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?
The InChIKey is BFLRQHOYRNHYBX-UHFFFAOYSA-I. The full InChI is InChI=1S/C36H52O6S2.C35H48O5S.C32H46O6S2.2C27H40O6S2/c37-43(38,39)36-34(30-18-12-8-13-19-30)26-32(27-35(36)31-20-14-9-15-21-31)42-44(40,41)33-24-22-29(23-25-33)28-16-10-6-4-2-1-3-5-7-11-17-28;36-35(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;1-15(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/h22-28,30-31H,1-21H2,(H,37,38,39);20-26,28-29H,1-19H2,(H,37,38,39);17-23H,7-16H2,1-6H3,(H,33,34,35);2*11-19H,1-10H3,(H,28,29,30)/p-5.
What are the key properties of 4-(4-cyclododecylbenzoyl)oxy-2,6-dicyclopentylbenzenesulfonate;4-(4-cyclododecylphenyl)sulfonyloxy-2,6-dicyclohexylbenzenesulfonate;2,6-dicyclohexyl-4-(3,5-ditert-butylphenyl)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?
4-(4-cyclododecylbenzoyl)oxy-2,6-dicyclopentylbenzenesulfonate;4-(4-cyclododecylphenyl)sulfonyloxy-2,6-dicyclohexylbenzenesulfonate;2,6-dicyclohexyl-4-(3,5-ditert-butylphenyl)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 has a molecular weight of 2861.07 g/mol, XLogP of 41.36, 37 rotatable bonds, 0 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyclododecylbenzoyl)oxy-2,6-dicyclopentylbenzenesulfonate;4-(4-cyclododecylphenyl)sulfonyloxy-2,6-dicyclohexylbenzenesulfonate;2,6-dicyclohexyl-4-(3,5-ditert-butylphenyl)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 is sourced from PubChem (CID 157332593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).