[4-(2-bromoacetyl)phenyl] 4-tert-butylbenzenesulfonate

C18H19BrO4S — CID 87653010

IUPAC[4-(2-bromoacetyl)phenyl] 4-tert-butylbenzenesulfonate
SMILESCC(C)(C)c1ccc(S(=O)(=O)Oc2ccc(C(=O)CBr)cc2)cc1
InChIInChI=1S/C18H19BrO4S/c1-18(2,3)14-6-10-16(11-7-14)24(21,22)23-15-8-4-13(5-9-15)17(20)12-19/h4-11H,12H2,1-3H3
InChIKeyUZWKQZKFLOKWHI-UHFFFAOYSA-N
MW411.32 g/mol
LogP4.33
Rot. Bonds5

About [4-(2-bromoacetyl)phenyl] 4-tert-butylbenzenesulfonate

[4-(2-bromoacetyl)phenyl] 4-tert-butylbenzenesulfonate (PubChem CID 87653010) has the molecular formula C18H19BrO4S and a molecular weight of 411.32 g/mol. Its IUPAC name is [4-(2-bromoacetyl)phenyl] 4-tert-butylbenzenesulfonate.

Molecular Properties

Compound Name[4-(2-bromoacetyl)phenyl] 4-tert-butylbenzenesulfonate
PubChem CID87653010
Molecular FormulaC18H19BrO4S
Molecular Weight411.32 g/mol
Exact Mass410.02
IUPAC Name[4-(2-bromoacetyl)phenyl] 4-tert-butylbenzenesulfonate
SMILESCC(C)(C)c1ccc(S(=O)(=O)Oc2ccc(C(=O)CBr)cc2)cc1
InChIInChI=1S/C18H19BrO4S/c1-18(2,3)14-6-10-16(11-7-14)24(21,22)23-15-8-4-13(5-9-15)17(20)12-19/h4-11H,12H2,1-3H3
InChIKeyUZWKQZKFLOKWHI-UHFFFAOYSA-N
XLogP4.33
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.32
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-acetylphenyl) 4-tert-butylbenzenesulfonate
CID 26946027
(4-tert-butylphenyl) 4-(2-methoxyethoxy)benzenesulfonate
CID 35292720
(4-tert-butylphenyl) 3-carbamoyl-4-methylbenzenesulfonate
CID 46406425
lithium;(4-tert-butylphenyl) hydrogen sulfate;hydride
CID 173469296
[4-[[(4-tert-butylbenzoyl)-(2-methoxyethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 5012510
methyl 3-(4-tert-butylphenoxy)sulfonylbenzoate
CID 31700792
[4-[4-[2-(4-tert-butylphenyl)acetyl]phenyl]phenyl] sulfamate
CID 10273860
ethyl 4-(4-bromophenyl)sulfonyloxybenzoate
CID 40554211
azane;2-bromo-1-(4-methoxyphenyl)ethanone
CID 118975954
2-bromo-1-(4-propan-2-ylsulfonylphenyl)ethanone
CID 70700384
sodium;4-(benzenesulfonyloxy)benzoic acid;hydride
CID 174651496
(4-tert-butylphenyl) 4-morpholin-4-ylsulfonylbenzenesulfonate
CID 32737743

Frequently Asked Questions

What is the IUPAC name of [4-(2-bromoacetyl)phenyl] 4-tert-butylbenzenesulfonate?
The IUPAC name of [4-(2-bromoacetyl)phenyl] 4-tert-butylbenzenesulfonate (CID 87653010) is [4-(2-bromoacetyl)phenyl] 4-tert-butylbenzenesulfonate.
What is the SMILES notation for [4-(2-bromoacetyl)phenyl] 4-tert-butylbenzenesulfonate?
The canonical SMILES for [4-(2-bromoacetyl)phenyl] 4-tert-butylbenzenesulfonate is CC(C)(C)c1ccc(S(=O)(=O)Oc2ccc(C(=O)CBr)cc2)cc1.
What is the InChIKey of [4-(2-bromoacetyl)phenyl] 4-tert-butylbenzenesulfonate?
The InChIKey is UZWKQZKFLOKWHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrO4S/c1-18(2,3)14-6-10-16(11-7-14)24(21,22)23-15-8-4-13(5-9-15)17(20)12-19/h4-11H,12H2,1-3H3.
What are the key properties of [4-(2-bromoacetyl)phenyl] 4-tert-butylbenzenesulfonate?
[4-(2-bromoacetyl)phenyl] 4-tert-butylbenzenesulfonate has a molecular weight of 411.32 g/mol, XLogP of 4.33, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-bromoacetyl)phenyl] 4-tert-butylbenzenesulfonate is sourced from PubChem (CID 87653010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).