methyl 3-bromo-5-methylsulfonylbenzoate

C9H9BrO4S — CID 22101072

IUPACmethyl 3-bromo-5-methylsulfonylbenzoate
SMILESCOC(=O)c1cc(Br)cc(S(C)(=O)=O)c1
InChIInChI=1S/C9H9BrO4S/c1-14-9(11)6-3-7(10)5-8(4-6)15(2,12)13/h3-5H,1-2H3
InChIKeyDQAABAZUHVDUMR-UHFFFAOYSA-N
MW293.14 g/mol
LogP1.64
Rot. Bonds2

About methyl 3-bromo-5-methylsulfonylbenzoate

methyl 3-bromo-5-methylsulfonylbenzoate (PubChem CID 22101072) has the molecular formula C9H9BrO4S and a molecular weight of 293.14 g/mol. Its IUPAC name is methyl 3-bromo-5-methylsulfonylbenzoate.

Molecular Properties

Compound Namemethyl 3-bromo-5-methylsulfonylbenzoate
PubChem CID22101072
Molecular FormulaC9H9BrO4S
Molecular Weight293.14 g/mol
Exact Mass291.94
IUPAC Namemethyl 3-bromo-5-methylsulfonylbenzoate
SMILESCOC(=O)c1cc(Br)cc(S(C)(=O)=O)c1
InChIInChI=1S/C9H9BrO4S/c1-14-9(11)6-3-7(10)5-8(4-6)15(2,12)13/h3-5H,1-2H3
InChIKeyDQAABAZUHVDUMR-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 3-bromo-5-methylsulfonylbenzoate?
The IUPAC name of methyl 3-bromo-5-methylsulfonylbenzoate (CID 22101072) is methyl 3-bromo-5-methylsulfonylbenzoate.
What is the SMILES notation for methyl 3-bromo-5-methylsulfonylbenzoate?
The canonical SMILES for methyl 3-bromo-5-methylsulfonylbenzoate is COC(=O)c1cc(Br)cc(S(C)(=O)=O)c1.
What is the InChIKey of methyl 3-bromo-5-methylsulfonylbenzoate?
The InChIKey is DQAABAZUHVDUMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrO4S/c1-14-9(11)6-3-7(10)5-8(4-6)15(2,12)13/h3-5H,1-2H3.
What are the key properties of methyl 3-bromo-5-methylsulfonylbenzoate?
methyl 3-bromo-5-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 3-bromo-5-methylsulfonylbenzoate is sourced from PubChem (CID 22101072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).