(4-acetylphenyl) 4-tert-butylbenzenesulfonate

C18H20O4S — CID 26946027

IUPAC(4-acetylphenyl) 4-tert-butylbenzenesulfonate
SMILESCC(=O)c1ccc(OS(=O)(=O)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C18H20O4S/c1-13(19)14-5-9-16(10-6-14)22-23(20,21)17-11-7-15(8-12-17)18(2,3)4/h5-12H,1-4H3
InChIKeyVFGKFPJZVKYKOF-UHFFFAOYSA-N
MW332.42 g/mol
LogP3.95
Rot. Bonds4

About (4-acetylphenyl) 4-tert-butylbenzenesulfonate

(4-acetylphenyl) 4-tert-butylbenzenesulfonate (PubChem CID 26946027) has the molecular formula C18H20O4S and a molecular weight of 332.42 g/mol. Its IUPAC name is (4-acetylphenyl) 4-tert-butylbenzenesulfonate.

Molecular Properties

Compound Name(4-acetylphenyl) 4-tert-butylbenzenesulfonate
PubChem CID26946027
Molecular FormulaC18H20O4S
Molecular Weight332.42 g/mol
Exact Mass332.11
IUPAC Name(4-acetylphenyl) 4-tert-butylbenzenesulfonate
SMILESCC(=O)c1ccc(OS(=O)(=O)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C18H20O4S/c1-13(19)14-5-9-16(10-6-14)22-23(20,21)17-11-7-15(8-12-17)18(2,3)4/h5-12H,1-4H3
InChIKeyVFGKFPJZVKYKOF-UHFFFAOYSA-N
XLogP3.95
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.42
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[4-(2-bromoacetyl)phenyl] 4-tert-butylbenzenesulfonate
CID 87653010
(4-tert-butylphenyl) 4-(2-methoxyethoxy)benzenesulfonate
CID 35292720
potassium (4-acetylphenyl) sulfate
CID 23679874
(4-methylphenyl) 4-[(4-acetylphenyl)carbamoylcarbamoylamino]benzenesulfonate
CID 156630507
(4-tert-butylphenyl) 3-carbamoyl-4-methylbenzenesulfonate
CID 46406425
lithium;(4-tert-butylphenyl) hydrogen sulfate;hydride
CID 173469296
(4-acetylphenyl) pyridine-3-sulfonate
CID 60548921
methyl 3-(4-tert-butylphenoxy)sulfonylbenzoate
CID 31700792
amino 4-acetylbenzenesulfonate
CID 174903574
(4-acetylphenyl) 3-methyl-4-propan-2-yloxybenzenesulfonate
CID 39617500
[4-[[(4-tert-butylbenzoyl)-(2-methoxyethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 5012510
sodium;4-(benzenesulfonyloxy)benzoic acid;hydride
CID 174651496

Frequently Asked Questions

What is the IUPAC name of (4-acetylphenyl) 4-tert-butylbenzenesulfonate?
The IUPAC name of (4-acetylphenyl) 4-tert-butylbenzenesulfonate (CID 26946027) is (4-acetylphenyl) 4-tert-butylbenzenesulfonate.
What is the SMILES notation for (4-acetylphenyl) 4-tert-butylbenzenesulfonate?
The canonical SMILES for (4-acetylphenyl) 4-tert-butylbenzenesulfonate is CC(=O)c1ccc(OS(=O)(=O)c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of (4-acetylphenyl) 4-tert-butylbenzenesulfonate?
The InChIKey is VFGKFPJZVKYKOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O4S/c1-13(19)14-5-9-16(10-6-14)22-23(20,21)17-11-7-15(8-12-17)18(2,3)4/h5-12H,1-4H3.
What are the key properties of (4-acetylphenyl) 4-tert-butylbenzenesulfonate?
(4-acetylphenyl) 4-tert-butylbenzenesulfonate has a molecular weight of 332.42 g/mol, XLogP of 3.95, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetylphenyl) 4-tert-butylbenzenesulfonate is sourced from PubChem (CID 26946027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).