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

C136H188O22S6-4 — CID 160507864

IUPAC4-(4-cyclododecylbenzoyl)oxy-2,6-dicyclopentylbenzenesulfonate;4-(4-cyclododecylphenyl)sulfonyloxy-2,6-dicyclohexylbenzenesulfonate;2,6-dicyclohexyl-4-(3,5-ditert-butylbenzoyl)oxybenzenesulfonate;2,6-dicyclohexyl-4-(3,5-ditert-butylphenyl)sulfonyloxybenzenesulfonate
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.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.C33H46O5S.C32H46O6S2/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;1-32(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/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,35,36,37);17-23H,7-16H2,1-6H3,(H,33,34,35)/p-4
InChIKeyQSQONYWWNPLKDW-UHFFFAOYSA-J
MW2367.38 g/mol
LogP35.90
Rot. Bonds24

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

4-(4-cyclododecylbenzoyl)oxy-2,6-dicyclopentylbenzenesulfonate;4-(4-cyclododecylphenyl)sulfonyloxy-2,6-dicyclohexylbenzenesulfonate;2,6-dicyclohexyl-4-(3,5-ditert-butylbenzoyl)oxybenzenesulfonate;2,6-dicyclohexyl-4-(3,5-ditert-butylphenyl)sulfonyloxybenzenesulfonate (PubChem CID 160507864) has the molecular formula C136H188O22S6-4 and a molecular weight of 2367.38 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-butylbenzoyl)oxybenzenesulfonate;2,6-dicyclohexyl-4-(3,5-ditert-butylphenyl)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-butylbenzoyl)oxybenzenesulfonate;2,6-dicyclohexyl-4-(3,5-ditert-butylphenyl)sulfonyloxybenzenesulfonate
PubChem CID160507864
Molecular FormulaC136H188O22S6-4
Molecular Weight2367.38 g/mol
Exact Mass2365.19
IUPAC Name4-(4-cyclododecylbenzoyl)oxy-2,6-dicyclopentylbenzenesulfonate;4-(4-cyclododecylphenyl)sulfonyloxy-2,6-dicyclohexylbenzenesulfonate;2,6-dicyclohexyl-4-(3,5-ditert-butylbenzoyl)oxybenzenesulfonate;2,6-dicyclohexyl-4-(3,5-ditert-butylphenyl)sulfonyloxybenzenesulfonate
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.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.C33H46O5S.C32H46O6S2/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;1-32(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/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,35,36,37);17-23H,7-16H2,1-6H3,(H,33,34,35)/p-4
InChIKeyQSQONYWWNPLKDW-UHFFFAOYSA-J
XLogP35.90
TPSA368.14 Ų
H-Bond Donors
H-Bond Acceptors22
Rotatable Bonds24
Heavy Atoms164
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002367.38
LogP ≤ 535.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1022

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-butylbenzoyl)oxybenzenesulfonate;2,6-dicyclohexyl-4-(3,5-ditert-butylphenyl)sulfonyloxybenzenesulfonate with MolForge

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Launch Full Analysis

Related Compounds

4-(4-cyclododecylbenzoyl)oxy-2,6-dicyclohexylbenzenesulfonic acid
CID 176725469
4-(4-cyclododecylphenyl)sulfonyloxy-2,6-dicyclopentylbenzenesulfonic acid
CID 170530221
4-(4-tert-butylbenzoyl)oxy-2,6-dicyclopentylbenzenesulfonate;4-(4-tert-butylbenzoyl)oxy-5-methyl-2-propan-2-ylbenzenesulfonate;3,5-dicyclohexyl-4-[2,4,6-tri(propan-2-yl)benzoyl]oxybenzenesulfonate;5-methyl-2-propan-2-yl-4-(2,4,6-tricyclohexylphenyl)sulfonyloxybenzenesulfonate;5-methyl-2-propan-2-yl-4-[2,4,6-tri(propan-2-yl)benzoyl]oxybenzenesulfonate;4-(2,4,6-tricyclohexylbenzoyl)oxybenzenesulfonate
CID 167705415
2,6-dicyclohexyl-4-(2,3,5-triiodobenzoyl)oxybenzenesulfonate
CID 170531052
2,6-dicyclohexyl-4-(3,5-dicyclohexylphenoxy)benzenesulfonate
CID 58341661
2,6-dicyclohexyl-4-(3,5-dicyclohexyl-4-sulfonatophenoxy)benzenesulfonate
CID 58030803
2,6-dicyclohexyl-4-[7-(1-methoxy-2-methylpropoxy)-6-(trifluoromethoxy)naphthalene-2-carbonyl]oxybenzenesulfonate
CID 177112266
2-cyclohexyl-4-(3,4,5-triiodobenzoyl)oxybenzenesulfonate
CID 170531160
2,6-dicyclohexyl-4-(3,5-dicyclohexyl-4-sulfophenoxy)benzenesulfonate
CID 58341657
(4-cyclohexylphenyl) 4-nitrobenzoate
CID 806409
2,6-dicyclohexyl-4-hydroxybenzenesulfonate
CID 58341632
(4-cyclohexylphenyl) 4-(2-phenylethyl)benzoate
CID 20724307

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-butylbenzoyl)oxybenzenesulfonate;2,6-dicyclohexyl-4-(3,5-ditert-butylphenyl)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-butylbenzoyl)oxybenzenesulfonate;2,6-dicyclohexyl-4-(3,5-ditert-butylphenyl)sulfonyloxybenzenesulfonate (CID 160507864) is 4-(4-cyclododecylbenzoyl)oxy-2,6-dicyclopentylbenzenesulfonate;4-(4-cyclododecylphenyl)sulfonyloxy-2,6-dicyclohexylbenzenesulfonate;2,6-dicyclohexyl-4-(3,5-ditert-butylbenzoyl)oxybenzenesulfonate;2,6-dicyclohexyl-4-(3,5-ditert-butylphenyl)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-butylbenzoyl)oxybenzenesulfonate;2,6-dicyclohexyl-4-(3,5-ditert-butylphenyl)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-butylbenzoyl)oxybenzenesulfonate;2,6-dicyclohexyl-4-(3,5-ditert-butylphenyl)sulfonyloxybenzenesulfonate 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.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-butylbenzoyl)oxybenzenesulfonate;2,6-dicyclohexyl-4-(3,5-ditert-butylphenyl)sulfonyloxybenzenesulfonate?
The InChIKey is QSQONYWWNPLKDW-UHFFFAOYSA-J. The full InChI is InChI=1S/C36H52O6S2.C35H48O5S.C33H46O5S.C32H46O6S2/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;1-32(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/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,35,36,37);17-23H,7-16H2,1-6H3,(H,33,34,35)/p-4.
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-butylbenzoyl)oxybenzenesulfonate;2,6-dicyclohexyl-4-(3,5-ditert-butylphenyl)sulfonyloxybenzenesulfonate?
4-(4-cyclododecylbenzoyl)oxy-2,6-dicyclopentylbenzenesulfonate;4-(4-cyclododecylphenyl)sulfonyloxy-2,6-dicyclohexylbenzenesulfonate;2,6-dicyclohexyl-4-(3,5-ditert-butylbenzoyl)oxybenzenesulfonate;2,6-dicyclohexyl-4-(3,5-ditert-butylphenyl)sulfonyloxybenzenesulfonate has a molecular weight of 2367.38 g/mol, XLogP of 35.90, 24 rotatable bonds, 0 hydrogen bond donors, and 22 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-butylbenzoyl)oxybenzenesulfonate;2,6-dicyclohexyl-4-(3,5-ditert-butylphenyl)sulfonyloxybenzenesulfonate is sourced from PubChem (CID 160507864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).