4-(3,5-ditert-butylbenzoyl)oxy-2,5-di(propan-2-yl)benzenesulfonic acid

C27H38O5S — CID 170530100

IUPAC4-(3,5-ditert-butylbenzoyl)oxy-2,5-di(propan-2-yl)benzenesulfonic acid
SMILESCC(C)c1cc(S(=O)(=O)O)c(C(C)C)cc1OC(=O)c1cc(C(C)(C)C)cc(C(C)(C)C)c1
InChIInChI=1S/C27H38O5S/c1-16(2)21-15-24(33(29,30)31)22(17(3)4)14-23(21)32-25(28)18-11-19(26(5,6)7)13-20(12-18)27(8,9)10/h11-17H,1-10H3,(H,29,30,31)
InChIKeyBEPUKZNNUCCCGC-UHFFFAOYSA-N
MW474.66 g/mol
LogP6.99
Rot. Bonds5

About 4-(3,5-ditert-butylbenzoyl)oxy-2,5-di(propan-2-yl)benzenesulfonic acid

4-(3,5-ditert-butylbenzoyl)oxy-2,5-di(propan-2-yl)benzenesulfonic acid (PubChem CID 170530100) has the molecular formula C27H38O5S and a molecular weight of 474.66 g/mol. Its IUPAC name is 4-(3,5-ditert-butylbenzoyl)oxy-2,5-di(propan-2-yl)benzenesulfonic acid.

Molecular Properties

Compound Name4-(3,5-ditert-butylbenzoyl)oxy-2,5-di(propan-2-yl)benzenesulfonic acid
PubChem CID170530100
Molecular FormulaC27H38O5S
Molecular Weight474.66 g/mol
Exact Mass474.24
IUPAC Name4-(3,5-ditert-butylbenzoyl)oxy-2,5-di(propan-2-yl)benzenesulfonic acid
SMILESCC(C)c1cc(S(=O)(=O)O)c(C(C)C)cc1OC(=O)c1cc(C(C)(C)C)cc(C(C)(C)C)c1
InChIInChI=1S/C27H38O5S/c1-16(2)21-15-24(33(29,30)31)22(17(3)4)14-23(21)32-25(28)18-11-19(26(5,6)7)13-20(12-18)27(8,9)10/h11-17H,1-10H3,(H,29,30,31)
InChIKeyBEPUKZNNUCCCGC-UHFFFAOYSA-N
XLogP6.99
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.66
LogP ≤ 56.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-[4-(cyclohexen-1-yl)benzoyl]oxy-2,5-di(propan-2-yl)benzenesulfonic acid
CID 134239658
5-methyl-4-(2,3,4,5,6-pentaiodobenzoyl)oxy-2-propan-2-ylbenzenesulfonic acid
CID 170531373
5-methyl-2-propan-2-yl-4-(2,3,5,6-tetrabromobenzoyl)oxybenzenesulfonic acid
CID 156666433
5-methyl-2-propan-2-yl-4-(2,3,4-triiodobenzoyl)oxybenzenesulfonic acid
CID 170531041
4-[3,5-di(propan-2-yl)benzoyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonate
CID 140708469
(2,4-ditert-butylphenyl) 3,5-ditert-butylbenzoate
CID 15501021
4-ethoxy-5-methyl-2-propan-2-ylbenzenesulfonic acid
CID 176845906
4-methoxy-2-methyl-5-propan-2-ylbenzenesulfonic acid
CID 82478576
[4-[4-(3,5-ditert-butylbenzoyl)oxyphenyl]phenyl] 3,5-ditert-butylbenzoate
CID 3571413
5-methyl-2-propan-2-yl-4-(2,3,4-triiodophenoxy)carbonylbenzenesulfonic acid
CID 176623747
5-methyl-2-propan-2-yl-4-(2,4,6-tricyclohexylbenzoyl)oxybenzenesulfonic acid
CID 130261073
(4-chloro-5-methyl-2-propan-2-ylphenyl) 4-(dimethylsulfamoyl)benzoate
CID 18280867

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-ditert-butylbenzoyl)oxy-2,5-di(propan-2-yl)benzenesulfonic acid?
The IUPAC name of 4-(3,5-ditert-butylbenzoyl)oxy-2,5-di(propan-2-yl)benzenesulfonic acid (CID 170530100) is 4-(3,5-ditert-butylbenzoyl)oxy-2,5-di(propan-2-yl)benzenesulfonic acid.
What is the SMILES notation for 4-(3,5-ditert-butylbenzoyl)oxy-2,5-di(propan-2-yl)benzenesulfonic acid?
The canonical SMILES for 4-(3,5-ditert-butylbenzoyl)oxy-2,5-di(propan-2-yl)benzenesulfonic acid is CC(C)c1cc(S(=O)(=O)O)c(C(C)C)cc1OC(=O)c1cc(C(C)(C)C)cc(C(C)(C)C)c1.
What is the InChIKey of 4-(3,5-ditert-butylbenzoyl)oxy-2,5-di(propan-2-yl)benzenesulfonic acid?
The InChIKey is BEPUKZNNUCCCGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38O5S/c1-16(2)21-15-24(33(29,30)31)22(17(3)4)14-23(21)32-25(28)18-11-19(26(5,6)7)13-20(12-18)27(8,9)10/h11-17H,1-10H3,(H,29,30,31).
What are the key properties of 4-(3,5-ditert-butylbenzoyl)oxy-2,5-di(propan-2-yl)benzenesulfonic acid?
4-(3,5-ditert-butylbenzoyl)oxy-2,5-di(propan-2-yl)benzenesulfonic acid has a molecular weight of 474.66 g/mol, XLogP of 6.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-ditert-butylbenzoyl)oxy-2,5-di(propan-2-yl)benzenesulfonic acid is sourced from PubChem (CID 170530100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).