4-(4-tert-butylbenzoyl)oxy-2,6-di(propan-2-yl)benzenesulfonate;4-(4-cyclohexylbenzoyl)oxy-2,5-di(propan-2-yl)benzenesulfonate;2,6-di(propan-2-yl)-4-(2,4,6-tricyclohexylbenzoyl)oxybenzenesulfonate;2,6-di(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

C147H197O26S6-5 — CID 157070199

IUPAC4-(4-tert-butylbenzoyl)oxy-2,6-di(propan-2-yl)benzenesulfonate;4-(4-cyclohexylbenzoyl)oxy-2,5-di(propan-2-yl)benzenesulfonate;2,6-di(propan-2-yl)-4-(2,4,6-tricyclohexylbenzoyl)oxybenzenesulfonate;2,6-di(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
SMILESCC(C)c1cc(OC(=O)c2c(C3CCCCC3)cc(C3CCCCC3)cc2C2CCCCC2)cc(C(C)C)c1S(=O)(=O)[O-].CC(C)c1cc(OC(=O)c2ccc(C(C)(C)C)cc2)cc(C(C)C)c1S(=O)(=O)[O-].CC(C)c1cc(OS(=O)(=O)c2c(C3CCCCC3)cc(C3CCCCC3)cc2C2CCCCC2)cc(C(C)C)c1S(=O)(=O)[O-].CC(C)c1cc(S(=O)(=O)[O-])c(C(C)C)cc1OC(=O)c1ccc(C2CCCCC2)cc1.Cc1cc(S(=O)(=O)[O-])c(C(C)C)cc1OC(=O)c1c(C(C)C)cc(C(C)C)cc1C(C)C
InChIInChI=1S/C37H52O5S.C36H52O6S2.C26H36O5S.C25H32O5S.C23H30O5S/c1-24(2)31-22-30(23-32(25(3)4)36(31)43(39,40)41)42-37(38)35-33(27-16-10-6-11-17-27)20-29(26-14-8-5-9-15-26)21-34(35)28-18-12-7-13-19-28;1-24(2)31-22-30(23-32(25(3)4)35(31)43(37,38)39)42-44(40,41)36-33(27-16-10-6-11-17-27)20-29(26-14-8-5-9-15-26)21-34(36)28-18-12-7-13-19-28;1-14(2)19-11-21(16(5)6)25(22(12-19)17(7)8)26(27)31-23-13-20(15(3)4)24(10-18(23)9)32(28,29)30;1-16(2)21-15-24(31(27,28)29)22(17(3)4)14-23(21)30-25(26)20-12-10-19(11-13-20)18-8-6-5-7-9-18;1-14(2)19-12-18(13-20(15(3)4)21(19)29(25,26)27)28-22(24)16-8-10-17(11-9-16)23(5,6)7/h20-28H,5-19H2,1-4H3,(H,39,40,41);20-28H,5-19H2,1-4H3,(H,37,38,39);10-17H,1-9H3,(H,28,29,30);10-18H,5-9H2,1-4H3,(H,27,28,29);8-15H,1-7H3,(H,25,26,27)/p-5
InChIKeyACILKIFPEVZWEM-UHFFFAOYSA-I
MW2572.57 g/mol
LogP38.02
Rot. Bonds35

About 4-(4-tert-butylbenzoyl)oxy-2,6-di(propan-2-yl)benzenesulfonate;4-(4-cyclohexylbenzoyl)oxy-2,5-di(propan-2-yl)benzenesulfonate;2,6-di(propan-2-yl)-4-(2,4,6-tricyclohexylbenzoyl)oxybenzenesulfonate;2,6-di(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-(4-tert-butylbenzoyl)oxy-2,6-di(propan-2-yl)benzenesulfonate;4-(4-cyclohexylbenzoyl)oxy-2,5-di(propan-2-yl)benzenesulfonate;2,6-di(propan-2-yl)-4-(2,4,6-tricyclohexylbenzoyl)oxybenzenesulfonate;2,6-di(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 (PubChem CID 157070199) has the molecular formula C147H197O26S6-5 and a molecular weight of 2572.57 g/mol. Its IUPAC name is 4-(4-tert-butylbenzoyl)oxy-2,6-di(propan-2-yl)benzenesulfonate;4-(4-cyclohexylbenzoyl)oxy-2,5-di(propan-2-yl)benzenesulfonate;2,6-di(propan-2-yl)-4-(2,4,6-tricyclohexylbenzoyl)oxybenzenesulfonate;2,6-di(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.

Molecular Properties

Compound Name4-(4-tert-butylbenzoyl)oxy-2,6-di(propan-2-yl)benzenesulfonate;4-(4-cyclohexylbenzoyl)oxy-2,5-di(propan-2-yl)benzenesulfonate;2,6-di(propan-2-yl)-4-(2,4,6-tricyclohexylbenzoyl)oxybenzenesulfonate;2,6-di(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
PubChem CID157070199
Molecular FormulaC147H197O26S6-5
Molecular Weight2572.57 g/mol
Exact Mass2570.24
IUPAC Name4-(4-tert-butylbenzoyl)oxy-2,6-di(propan-2-yl)benzenesulfonate;4-(4-cyclohexylbenzoyl)oxy-2,5-di(propan-2-yl)benzenesulfonate;2,6-di(propan-2-yl)-4-(2,4,6-tricyclohexylbenzoyl)oxybenzenesulfonate;2,6-di(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
SMILESCC(C)c1cc(OC(=O)c2c(C3CCCCC3)cc(C3CCCCC3)cc2C2CCCCC2)cc(C(C)C)c1S(=O)(=O)[O-].CC(C)c1cc(OC(=O)c2ccc(C(C)(C)C)cc2)cc(C(C)C)c1S(=O)(=O)[O-].CC(C)c1cc(OS(=O)(=O)c2c(C3CCCCC3)cc(C3CCCCC3)cc2C2CCCCC2)cc(C(C)C)c1S(=O)(=O)[O-].CC(C)c1cc(S(=O)(=O)[O-])c(C(C)C)cc1OC(=O)c1ccc(C2CCCCC2)cc1.Cc1cc(S(=O)(=O)[O-])c(C(C)C)cc1OC(=O)c1c(C(C)C)cc(C(C)C)cc1C(C)C
InChIInChI=1S/C37H52O5S.C36H52O6S2.C26H36O5S.C25H32O5S.C23H30O5S/c1-24(2)31-22-30(23-32(25(3)4)36(31)43(39,40)41)42-37(38)35-33(27-16-10-6-11-17-27)20-29(26-14-8-5-9-15-26)21-34(35)28-18-12-7-13-19-28;1-24(2)31-22-30(23-32(25(3)4)35(31)43(37,38)39)42-44(40,41)36-33(27-16-10-6-11-17-27)20-29(26-14-8-5-9-15-26)21-34(36)28-18-12-7-13-19-28;1-14(2)19-11-21(16(5)6)25(22(12-19)17(7)8)26(27)31-23-13-20(15(3)4)24(10-18(23)9)32(28,29)30;1-16(2)21-15-24(31(27,28)29)22(17(3)4)14-23(21)30-25(26)20-12-10-19(11-13-20)18-8-6-5-7-9-18;1-14(2)19-12-18(13-20(15(3)4)21(19)29(25,26)27)28-22(24)16-8-10-17(11-9-16)23(5,6)7/h20-28H,5-19H2,1-4H3,(H,39,40,41);20-28H,5-19H2,1-4H3,(H,37,38,39);10-17H,1-9H3,(H,28,29,30);10-18H,5-9H2,1-4H3,(H,27,28,29);8-15H,1-7H3,(H,25,26,27)/p-5
InChIKeyACILKIFPEVZWEM-UHFFFAOYSA-I
XLogP38.02
TPSA434.57 Ų
H-Bond Donors
H-Bond Acceptors26
Rotatable Bonds35
Heavy Atoms179
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002572.57
LogP ≤ 538.02
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-di(propan-2-yl)benzenesulfonate;4-(4-cyclohexylbenzoyl)oxy-2,5-di(propan-2-yl)benzenesulfonate;2,6-di(propan-2-yl)-4-(2,4,6-tricyclohexylbenzoyl)oxybenzenesulfonate;2,6-di(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 with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butylbenzoyl)oxy-2,6-di(propan-2-yl)benzenesulfonate;4-(4-cyclohexylbenzoyl)oxy-2,5-di(propan-2-yl)benzenesulfonate;2,6-di(propan-2-yl)-4-(2,4,6-tricyclohexylbenzoyl)oxybenzenesulfonate;2,6-di(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?
The IUPAC name of 4-(4-tert-butylbenzoyl)oxy-2,6-di(propan-2-yl)benzenesulfonate;4-(4-cyclohexylbenzoyl)oxy-2,5-di(propan-2-yl)benzenesulfonate;2,6-di(propan-2-yl)-4-(2,4,6-tricyclohexylbenzoyl)oxybenzenesulfonate;2,6-di(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 (CID 157070199) is 4-(4-tert-butylbenzoyl)oxy-2,6-di(propan-2-yl)benzenesulfonate;4-(4-cyclohexylbenzoyl)oxy-2,5-di(propan-2-yl)benzenesulfonate;2,6-di(propan-2-yl)-4-(2,4,6-tricyclohexylbenzoyl)oxybenzenesulfonate;2,6-di(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.
What is the SMILES notation for 4-(4-tert-butylbenzoyl)oxy-2,6-di(propan-2-yl)benzenesulfonate;4-(4-cyclohexylbenzoyl)oxy-2,5-di(propan-2-yl)benzenesulfonate;2,6-di(propan-2-yl)-4-(2,4,6-tricyclohexylbenzoyl)oxybenzenesulfonate;2,6-di(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?
The canonical SMILES for 4-(4-tert-butylbenzoyl)oxy-2,6-di(propan-2-yl)benzenesulfonate;4-(4-cyclohexylbenzoyl)oxy-2,5-di(propan-2-yl)benzenesulfonate;2,6-di(propan-2-yl)-4-(2,4,6-tricyclohexylbenzoyl)oxybenzenesulfonate;2,6-di(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 is CC(C)c1cc(OC(=O)c2c(C3CCCCC3)cc(C3CCCCC3)cc2C2CCCCC2)cc(C(C)C)c1S(=O)(=O)[O-].CC(C)c1cc(OC(=O)c2ccc(C(C)(C)C)cc2)cc(C(C)C)c1S(=O)(=O)[O-].CC(C)c1cc(OS(=O)(=O)c2c(C3CCCCC3)cc(C3CCCCC3)cc2C2CCCCC2)cc(C(C)C)c1S(=O)(=O)[O-].CC(C)c1cc(S(=O)(=O)[O-])c(C(C)C)cc1OC(=O)c1ccc(C2CCCCC2)cc1.Cc1cc(S(=O)(=O)[O-])c(C(C)C)cc1OC(=O)c1c(C(C)C)cc(C(C)C)cc1C(C)C.
What is the InChIKey of 4-(4-tert-butylbenzoyl)oxy-2,6-di(propan-2-yl)benzenesulfonate;4-(4-cyclohexylbenzoyl)oxy-2,5-di(propan-2-yl)benzenesulfonate;2,6-di(propan-2-yl)-4-(2,4,6-tricyclohexylbenzoyl)oxybenzenesulfonate;2,6-di(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?
The InChIKey is ACILKIFPEVZWEM-UHFFFAOYSA-I. The full InChI is InChI=1S/C37H52O5S.C36H52O6S2.C26H36O5S.C25H32O5S.C23H30O5S/c1-24(2)31-22-30(23-32(25(3)4)36(31)43(39,40)41)42-37(38)35-33(27-16-10-6-11-17-27)20-29(26-14-8-5-9-15-26)21-34(35)28-18-12-7-13-19-28;1-24(2)31-22-30(23-32(25(3)4)35(31)43(37,38)39)42-44(40,41)36-33(27-16-10-6-11-17-27)20-29(26-14-8-5-9-15-26)21-34(36)28-18-12-7-13-19-28;1-14(2)19-11-21(16(5)6)25(22(12-19)17(7)8)26(27)31-23-13-20(15(3)4)24(10-18(23)9)32(28,29)30;1-16(2)21-15-24(31(27,28)29)22(17(3)4)14-23(21)30-25(26)20-12-10-19(11-13-20)18-8-6-5-7-9-18;1-14(2)19-12-18(13-20(15(3)4)21(19)29(25,26)27)28-22(24)16-8-10-17(11-9-16)23(5,6)7/h20-28H,5-19H2,1-4H3,(H,39,40,41);20-28H,5-19H2,1-4H3,(H,37,38,39);10-17H,1-9H3,(H,28,29,30);10-18H,5-9H2,1-4H3,(H,27,28,29);8-15H,1-7H3,(H,25,26,27)/p-5.
What are the key properties of 4-(4-tert-butylbenzoyl)oxy-2,6-di(propan-2-yl)benzenesulfonate;4-(4-cyclohexylbenzoyl)oxy-2,5-di(propan-2-yl)benzenesulfonate;2,6-di(propan-2-yl)-4-(2,4,6-tricyclohexylbenzoyl)oxybenzenesulfonate;2,6-di(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-(4-tert-butylbenzoyl)oxy-2,6-di(propan-2-yl)benzenesulfonate;4-(4-cyclohexylbenzoyl)oxy-2,5-di(propan-2-yl)benzenesulfonate;2,6-di(propan-2-yl)-4-(2,4,6-tricyclohexylbenzoyl)oxybenzenesulfonate;2,6-di(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 has a molecular weight of 2572.57 g/mol, XLogP of 38.02, 35 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-di(propan-2-yl)benzenesulfonate;4-(4-cyclohexylbenzoyl)oxy-2,5-di(propan-2-yl)benzenesulfonate;2,6-di(propan-2-yl)-4-(2,4,6-tricyclohexylbenzoyl)oxybenzenesulfonate;2,6-di(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 is sourced from PubChem (CID 157070199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).