methyl 2-bromo-2-[4-(trifluoromethylsulfanyl)phenyl]acetate

C10H8BrF3O2S — CID 23549388

IUPACmethyl 2-bromo-2-[4-(trifluoromethylsulfanyl)phenyl]acetate
SMILESCOC(=O)C(Br)c1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C10H8BrF3O2S/c1-16-9(15)8(11)6-2-4-7(5-3-6)17-10(12,13)14/h2-5,8H,1H3
InChIKeyZVRJDCITKJSLJW-UHFFFAOYSA-N
MW329.14 g/mol
LogP3.91
Rot. Bonds3

About methyl 2-bromo-2-[4-(trifluoromethylsulfanyl)phenyl]acetate

methyl 2-bromo-2-[4-(trifluoromethylsulfanyl)phenyl]acetate (PubChem CID 23549388) has the molecular formula C10H8BrF3O2S and a molecular weight of 329.14 g/mol. Its IUPAC name is methyl 2-bromo-2-[4-(trifluoromethylsulfanyl)phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-bromo-2-[4-(trifluoromethylsulfanyl)phenyl]acetate
PubChem CID23549388
Molecular FormulaC10H8BrF3O2S
Molecular Weight329.14 g/mol
Exact Mass327.94
IUPAC Namemethyl 2-bromo-2-[4-(trifluoromethylsulfanyl)phenyl]acetate
SMILESCOC(=O)C(Br)c1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C10H8BrF3O2S/c1-16-9(15)8(11)6-2-4-7(5-3-6)17-10(12,13)14/h2-5,8H,1H3
InChIKeyZVRJDCITKJSLJW-UHFFFAOYSA-N
XLogP3.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.14
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-2-[4-(trifluoromethylsulfanyl)phenyl]acetate?
The IUPAC name of methyl 2-bromo-2-[4-(trifluoromethylsulfanyl)phenyl]acetate (CID 23549388) is methyl 2-bromo-2-[4-(trifluoromethylsulfanyl)phenyl]acetate.
What is the SMILES notation for methyl 2-bromo-2-[4-(trifluoromethylsulfanyl)phenyl]acetate?
The canonical SMILES for methyl 2-bromo-2-[4-(trifluoromethylsulfanyl)phenyl]acetate is COC(=O)C(Br)c1ccc(SC(F)(F)F)cc1.
What is the InChIKey of methyl 2-bromo-2-[4-(trifluoromethylsulfanyl)phenyl]acetate?
The InChIKey is ZVRJDCITKJSLJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrF3O2S/c1-16-9(15)8(11)6-2-4-7(5-3-6)17-10(12,13)14/h2-5,8H,1H3.
What are the key properties of methyl 2-bromo-2-[4-(trifluoromethylsulfanyl)phenyl]acetate?
methyl 2-bromo-2-[4-(trifluoromethylsulfanyl)phenyl]acetate has a molecular weight of 329.14 g/mol, XLogP of 3.91, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-2-[4-(trifluoromethylsulfanyl)phenyl]acetate is sourced from PubChem (CID 23549388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).