methyl 4-bromo-3-(trifluoromethylsulfonyl)benzoate

C9H6BrF3O4S — CID 23373127

IUPACmethyl 4-bromo-3-(trifluoromethylsulfonyl)benzoate
SMILESCOC(=O)c1ccc(Br)c(S(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C9H6BrF3O4S/c1-17-8(14)5-2-3-6(10)7(4-5)18(15,16)9(11,12)13/h2-4H,1H3
InChIKeyQPPPDIJTIIOBCG-UHFFFAOYSA-N
MW347.11 g/mol
LogP2.53
Rot. Bonds2

About methyl 4-bromo-3-(trifluoromethylsulfonyl)benzoate

methyl 4-bromo-3-(trifluoromethylsulfonyl)benzoate (PubChem CID 23373127) has the molecular formula C9H6BrF3O4S and a molecular weight of 347.11 g/mol. Its IUPAC name is methyl 4-bromo-3-(trifluoromethylsulfonyl)benzoate.

Molecular Properties

Compound Namemethyl 4-bromo-3-(trifluoromethylsulfonyl)benzoate
PubChem CID23373127
Molecular FormulaC9H6BrF3O4S
Molecular Weight347.11 g/mol
Exact Mass345.91
IUPAC Namemethyl 4-bromo-3-(trifluoromethylsulfonyl)benzoate
SMILESCOC(=O)c1ccc(Br)c(S(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C9H6BrF3O4S/c1-17-8(14)5-2-3-6(10)7(4-5)18(15,16)9(11,12)13/h2-4H,1H3
InChIKeyQPPPDIJTIIOBCG-UHFFFAOYSA-N
XLogP2.53
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.11
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 4-bromo-3-(trifluoromethylsulfonyl)benzoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-3-(trifluoromethylsulfonyl)benzoate?
The IUPAC name of methyl 4-bromo-3-(trifluoromethylsulfonyl)benzoate (CID 23373127) is methyl 4-bromo-3-(trifluoromethylsulfonyl)benzoate.
What is the SMILES notation for methyl 4-bromo-3-(trifluoromethylsulfonyl)benzoate?
The canonical SMILES for methyl 4-bromo-3-(trifluoromethylsulfonyl)benzoate is COC(=O)c1ccc(Br)c(S(=O)(=O)C(F)(F)F)c1.
What is the InChIKey of methyl 4-bromo-3-(trifluoromethylsulfonyl)benzoate?
The InChIKey is QPPPDIJTIIOBCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrF3O4S/c1-17-8(14)5-2-3-6(10)7(4-5)18(15,16)9(11,12)13/h2-4H,1H3.
What are the key properties of methyl 4-bromo-3-(trifluoromethylsulfonyl)benzoate?
methyl 4-bromo-3-(trifluoromethylsulfonyl)benzoate has a molecular weight of 347.11 g/mol, XLogP of 2.53, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-bromo-3-(trifluoromethylsulfonyl)benzoate is sourced from PubChem (CID 23373127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).