methyl 4-bromo-2-methylsulfonylbenzoate

C9H9BrO4S — CID 53393139

IUPACmethyl 4-bromo-2-methylsulfonylbenzoate
SMILESCOC(=O)c1ccc(Br)cc1S(C)(=O)=O
InChIInChI=1S/C9H9BrO4S/c1-14-9(11)7-4-3-6(10)5-8(7)15(2,12)13/h3-5H,1-2H3
InChIKeyOMTWUICAKUOXOV-UHFFFAOYSA-N
MW293.14 g/mol
LogP1.64
Rot. Bonds2

About methyl 4-bromo-2-methylsulfonylbenzoate

methyl 4-bromo-2-methylsulfonylbenzoate (PubChem CID 53393139) has the molecular formula C9H9BrO4S and a molecular weight of 293.14 g/mol. Its IUPAC name is methyl 4-bromo-2-methylsulfonylbenzoate.

Molecular Properties

Compound Namemethyl 4-bromo-2-methylsulfonylbenzoate
PubChem CID53393139
Molecular FormulaC9H9BrO4S
Molecular Weight293.14 g/mol
Exact Mass291.94
IUPAC Namemethyl 4-bromo-2-methylsulfonylbenzoate
SMILESCOC(=O)c1ccc(Br)cc1S(C)(=O)=O
InChIInChI=1S/C9H9BrO4S/c1-14-9(11)7-4-3-6(10)5-8(7)15(2,12)13/h3-5H,1-2H3
InChIKeyOMTWUICAKUOXOV-UHFFFAOYSA-N
XLogP1.64
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.14
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-2-methylsulfonylbenzoate?
The IUPAC name of methyl 4-bromo-2-methylsulfonylbenzoate (CID 53393139) is methyl 4-bromo-2-methylsulfonylbenzoate.
What is the SMILES notation for methyl 4-bromo-2-methylsulfonylbenzoate?
The canonical SMILES for methyl 4-bromo-2-methylsulfonylbenzoate is COC(=O)c1ccc(Br)cc1S(C)(=O)=O.
What is the InChIKey of methyl 4-bromo-2-methylsulfonylbenzoate?
The InChIKey is OMTWUICAKUOXOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrO4S/c1-14-9(11)7-4-3-6(10)5-8(7)15(2,12)13/h3-5H,1-2H3.
What are the key properties of methyl 4-bromo-2-methylsulfonylbenzoate?
methyl 4-bromo-2-methylsulfonylbenzoate has a molecular weight of 293.14 g/mol, XLogP of 1.64, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-bromo-2-methylsulfonylbenzoate is sourced from PubChem (CID 53393139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).