[2-(2-bromoacetyl)-5-propoxyphenyl] 2,4,6-trimethylbenzenesulfonate

C20H23BrO5S — CID 139559477

IUPAC[2-(2-bromoacetyl)-5-propoxyphenyl] 2,4,6-trimethylbenzenesulfonate
SMILESCCCOc1ccc(C(=O)CBr)c(OS(=O)(=O)c2c(C)cc(C)cc2C)c1
InChIInChI=1S/C20H23BrO5S/c1-5-8-25-16-6-7-17(18(22)12-21)19(11-16)26-27(23,24)20-14(3)9-13(2)10-15(20)4/h6-7,9-11H,5,8,12H2,1-4H3
InChIKeyJTGQIQHCSQVKBO-UHFFFAOYSA-N
MW455.37 g/mol
LogP4.75
Rot. Bonds8

About [2-(2-bromoacetyl)-5-propoxyphenyl] 2,4,6-trimethylbenzenesulfonate

[2-(2-bromoacetyl)-5-propoxyphenyl] 2,4,6-trimethylbenzenesulfonate (PubChem CID 139559477) has the molecular formula C20H23BrO5S and a molecular weight of 455.37 g/mol. Its IUPAC name is [2-(2-bromoacetyl)-5-propoxyphenyl] 2,4,6-trimethylbenzenesulfonate.

Molecular Properties

Compound Name[2-(2-bromoacetyl)-5-propoxyphenyl] 2,4,6-trimethylbenzenesulfonate
PubChem CID139559477
Molecular FormulaC20H23BrO5S
Molecular Weight455.37 g/mol
Exact Mass454.04
IUPAC Name[2-(2-bromoacetyl)-5-propoxyphenyl] 2,4,6-trimethylbenzenesulfonate
SMILESCCCOc1ccc(C(=O)CBr)c(OS(=O)(=O)c2c(C)cc(C)cc2C)c1
InChIInChI=1S/C20H23BrO5S/c1-5-8-25-16-6-7-17(18(22)12-21)19(11-16)26-27(23,24)20-14(3)9-13(2)10-15(20)4/h6-7,9-11H,5,8,12H2,1-4H3
InChIKeyJTGQIQHCSQVKBO-UHFFFAOYSA-N
XLogP4.75
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.37
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-(2-bromoacetyl)-5-propoxyphenyl] 2,4,6-trimethylbenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-bromo-1-(4-butoxy-2-phenylmethoxyphenyl)ethanone
CID 139559458
2-methyl-4-propoxybenzoyl chloride
CID 82631959
4-(2,4,6-trimethylphenyl)sulfonyloxybenzoic acid
CID 45464558
1-(2-amino-5-propoxyphenyl)butan-1-one
CID 112541199
2-bromo-1-(4-bromo-2-ethoxyphenyl)ethanone
CID 22121450
2-methoxy-5-propoxybenzoic acid
CID 82265622
1-[4-(3-bromopropoxy)-2-methylphenyl]ethanone
CID 11777949
lithium (2,4-dibutoxyphenyl)phosphanyl-(2,4,6-trimethylphenyl)methanone
CID 18513784
2-chloro-1-(2-methyl-4-propoxyphenyl)propan-1-one
CID 82264521
2-amino-5-propoxybenzoic acid
CID 12719187
2-bromo-1-(3-butoxyphenyl)ethanone
CID 22121403
2-chloro-1-(2-ethyl-4-propoxyphenyl)ethanone
CID 82267367

Frequently Asked Questions

What is the IUPAC name of [2-(2-bromoacetyl)-5-propoxyphenyl] 2,4,6-trimethylbenzenesulfonate?
The IUPAC name of [2-(2-bromoacetyl)-5-propoxyphenyl] 2,4,6-trimethylbenzenesulfonate (CID 139559477) is [2-(2-bromoacetyl)-5-propoxyphenyl] 2,4,6-trimethylbenzenesulfonate.
What is the SMILES notation for [2-(2-bromoacetyl)-5-propoxyphenyl] 2,4,6-trimethylbenzenesulfonate?
The canonical SMILES for [2-(2-bromoacetyl)-5-propoxyphenyl] 2,4,6-trimethylbenzenesulfonate is CCCOc1ccc(C(=O)CBr)c(OS(=O)(=O)c2c(C)cc(C)cc2C)c1.
What is the InChIKey of [2-(2-bromoacetyl)-5-propoxyphenyl] 2,4,6-trimethylbenzenesulfonate?
The InChIKey is JTGQIQHCSQVKBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrO5S/c1-5-8-25-16-6-7-17(18(22)12-21)19(11-16)26-27(23,24)20-14(3)9-13(2)10-15(20)4/h6-7,9-11H,5,8,12H2,1-4H3.
What are the key properties of [2-(2-bromoacetyl)-5-propoxyphenyl] 2,4,6-trimethylbenzenesulfonate?
[2-(2-bromoacetyl)-5-propoxyphenyl] 2,4,6-trimethylbenzenesulfonate has a molecular weight of 455.37 g/mol, XLogP of 4.75, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-bromoacetyl)-5-propoxyphenyl] 2,4,6-trimethylbenzenesulfonate is sourced from PubChem (CID 139559477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).