3-bromo-2-methyl-5-methylsulfonylbenzoic acid

C9H9BrO4S — CID 67458229

IUPAC3-bromo-2-methyl-5-methylsulfonylbenzoic acid
SMILESCc1c(Br)cc(S(C)(=O)=O)cc1C(=O)O
InChIInChI=1S/C9H9BrO4S/c1-5-7(9(11)12)3-6(4-8(5)10)15(2,13)14/h3-4H,1-2H3,(H,11,12)
InChIKeyKSFFGBGHLZUDKW-UHFFFAOYSA-N
MW293.14 g/mol
LogP1.86
Rot. Bonds2

About 3-bromo-2-methyl-5-methylsulfonylbenzoic acid

3-bromo-2-methyl-5-methylsulfonylbenzoic acid (PubChem CID 67458229) has the molecular formula C9H9BrO4S and a molecular weight of 293.14 g/mol. Its IUPAC name is 3-bromo-2-methyl-5-methylsulfonylbenzoic acid.

Molecular Properties

Compound Name3-bromo-2-methyl-5-methylsulfonylbenzoic acid
PubChem CID67458229
Molecular FormulaC9H9BrO4S
Molecular Weight293.14 g/mol
Exact Mass291.94
IUPAC Name3-bromo-2-methyl-5-methylsulfonylbenzoic acid
SMILESCc1c(Br)cc(S(C)(=O)=O)cc1C(=O)O
InChIInChI=1S/C9H9BrO4S/c1-5-7(9(11)12)3-6(4-8(5)10)15(2,13)14/h3-4H,1-2H3,(H,11,12)
InChIKeyKSFFGBGHLZUDKW-UHFFFAOYSA-N
XLogP1.86
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.14
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-methyl-5-methylsulfonylbenzoic acid?
The IUPAC name of 3-bromo-2-methyl-5-methylsulfonylbenzoic acid (CID 67458229) is 3-bromo-2-methyl-5-methylsulfonylbenzoic acid.
What is the SMILES notation for 3-bromo-2-methyl-5-methylsulfonylbenzoic acid?
The canonical SMILES for 3-bromo-2-methyl-5-methylsulfonylbenzoic acid is Cc1c(Br)cc(S(C)(=O)=O)cc1C(=O)O.
What is the InChIKey of 3-bromo-2-methyl-5-methylsulfonylbenzoic acid?
The InChIKey is KSFFGBGHLZUDKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrO4S/c1-5-7(9(11)12)3-6(4-8(5)10)15(2,13)14/h3-4H,1-2H3,(H,11,12).
What are the key properties of 3-bromo-2-methyl-5-methylsulfonylbenzoic acid?
3-bromo-2-methyl-5-methylsulfonylbenzoic acid has a molecular weight of 293.14 g/mol, XLogP of 1.86, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-methyl-5-methylsulfonylbenzoic acid is sourced from PubChem (CID 67458229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).