tert-butyl 2-[4-bromo-2-[2-(3-propylsulfonylphenyl)ethynyl]phenoxy]acetate

C23H25BrO5S — CID 56593972

IUPACtert-butyl 2-[4-bromo-2-[2-(3-propylsulfonylphenyl)ethynyl]phenoxy]acetate
SMILESCCCS(=O)(=O)c1cccc(C#Cc2cc(Br)ccc2OCC(=O)OC(C)(C)C)c1
InChIInChI=1S/C23H25BrO5S/c1-5-13-30(26,27)20-8-6-7-17(14-20)9-10-18-15-19(24)11-12-21(18)28-16-22(25)29-23(2,3)4/h6-8,11-12,14-15H,5,13,16H2,1-4H3
InChIKeyGOGQWGXJEPVBSG-UHFFFAOYSA-N
MW493.42 g/mol
LogP4.75
Rot. Bonds6

About tert-butyl 2-[4-bromo-2-[2-(3-propylsulfonylphenyl)ethynyl]phenoxy]acetate

tert-butyl 2-[4-bromo-2-[2-(3-propylsulfonylphenyl)ethynyl]phenoxy]acetate (PubChem CID 56593972) has the molecular formula C23H25BrO5S and a molecular weight of 493.42 g/mol. Its IUPAC name is tert-butyl 2-[4-bromo-2-[2-(3-propylsulfonylphenyl)ethynyl]phenoxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[4-bromo-2-[2-(3-propylsulfonylphenyl)ethynyl]phenoxy]acetate
PubChem CID56593972
Molecular FormulaC23H25BrO5S
Molecular Weight493.42 g/mol
Exact Mass492.06
IUPAC Nametert-butyl 2-[4-bromo-2-[2-(3-propylsulfonylphenyl)ethynyl]phenoxy]acetate
SMILESCCCS(=O)(=O)c1cccc(C#Cc2cc(Br)ccc2OCC(=O)OC(C)(C)C)c1
InChIInChI=1S/C23H25BrO5S/c1-5-13-30(26,27)20-8-6-7-17(14-20)9-10-18-15-19(24)11-12-21(18)28-16-22(25)29-23(2,3)4/h6-8,11-12,14-15H,5,13,16H2,1-4H3
InChIKeyGOGQWGXJEPVBSG-UHFFFAOYSA-N
XLogP4.75
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.42
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[6-methyl-2-[2-(3-propylsulfonylphenyl)ethynyl]-3-pyridinyl]oxy]acetic acid
CID 46866077
tert-butyl 2-[4-chloro-2-[2-[3-(dimethylcarbamoyl)phenyl]ethynyl]phenoxy]acetate
CID 58521976
tert-butyl 2-[4-cyano-2-[2-(2-fluoro-5-methylsulfonylphenyl)ethynyl]phenoxy]acetate
CID 58521827
tert-butyl 2-[4-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-phenylethynyl)phenoxy]acetate
CID 70002215
tert-butyl 2-[4-chloro-2-[2-[3-(morpholine-4-carbonyl)phenyl]ethynyl]phenoxy]acetate
CID 58522011
tert-butyl 2-[4-chloro-2-[2-(2-methyl-3-pyridinyl)ethynyl]phenoxy]acetate
CID 58521928
tert-butyl N-(3-propylsulfonylphenyl)carbamate
CID 70699854
tert-butyl 2-(2-bromo-4-cyanophenoxy)acetate
CID 58521856
tert-butyl 2-[1-(benzenesulfonyl)indol-4-yl]oxyacetate
CID 142413165
butyl 2-(2-amino-4-bromophenoxy)acetate
CID 65429791
tert-butyl 2-[4-chloro-2-[2-(3-methoxy-2,2-dimethyl-1,1-dioxo-3H-1-benzothiophen-6-yl)ethynyl]phenoxy]acetate
CID 58522046
methyl 2-(4-bromo-2-ethynylphenoxy)acetate
CID 142605224

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-bromo-2-[2-(3-propylsulfonylphenyl)ethynyl]phenoxy]acetate?
The IUPAC name of tert-butyl 2-[4-bromo-2-[2-(3-propylsulfonylphenyl)ethynyl]phenoxy]acetate (CID 56593972) is tert-butyl 2-[4-bromo-2-[2-(3-propylsulfonylphenyl)ethynyl]phenoxy]acetate.
What is the SMILES notation for tert-butyl 2-[4-bromo-2-[2-(3-propylsulfonylphenyl)ethynyl]phenoxy]acetate?
The canonical SMILES for tert-butyl 2-[4-bromo-2-[2-(3-propylsulfonylphenyl)ethynyl]phenoxy]acetate is CCCS(=O)(=O)c1cccc(C#Cc2cc(Br)ccc2OCC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl 2-[4-bromo-2-[2-(3-propylsulfonylphenyl)ethynyl]phenoxy]acetate?
The InChIKey is GOGQWGXJEPVBSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25BrO5S/c1-5-13-30(26,27)20-8-6-7-17(14-20)9-10-18-15-19(24)11-12-21(18)28-16-22(25)29-23(2,3)4/h6-8,11-12,14-15H,5,13,16H2,1-4H3.
What are the key properties of tert-butyl 2-[4-bromo-2-[2-(3-propylsulfonylphenyl)ethynyl]phenoxy]acetate?
tert-butyl 2-[4-bromo-2-[2-(3-propylsulfonylphenyl)ethynyl]phenoxy]acetate has a molecular weight of 493.42 g/mol, XLogP of 4.75, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-bromo-2-[2-(3-propylsulfonylphenyl)ethynyl]phenoxy]acetate is sourced from PubChem (CID 56593972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).