4-methoxy-3-methylsulfonylbenzoic acid

C9H10O5S — CID 22597697

IUPAC4-methoxy-3-methylsulfonylbenzoic acid
SMILESCOc1ccc(C(=O)O)cc1S(C)(=O)=O
InChIInChI=1S/C9H10O5S/c1-14-7-4-3-6(9(10)11)5-8(7)15(2,12)13/h3-5H,1-2H3,(H,10,11)
InChIKeyWLGCLZOXUFWRFJ-UHFFFAOYSA-N
MW230.24 g/mol
LogP0.80
Rot. Bonds3

About 4-methoxy-3-methylsulfonylbenzoic acid

4-methoxy-3-methylsulfonylbenzoic acid (PubChem CID 22597697) has the molecular formula C9H10O5S and a molecular weight of 230.24 g/mol. Its IUPAC name is 4-methoxy-3-methylsulfonylbenzoic acid.

Molecular Properties

Compound Name4-methoxy-3-methylsulfonylbenzoic acid
PubChem CID22597697
Molecular FormulaC9H10O5S
Molecular Weight230.24 g/mol
Exact Mass230.02
IUPAC Name4-methoxy-3-methylsulfonylbenzoic acid
SMILESCOc1ccc(C(=O)O)cc1S(C)(=O)=O
InChIInChI=1S/C9H10O5S/c1-14-7-4-3-6(9(10)11)5-8(7)15(2,12)13/h3-5H,1-2H3,(H,10,11)
InChIKeyWLGCLZOXUFWRFJ-UHFFFAOYSA-N
XLogP0.80
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.24
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-methylsulfonylbenzoic acid?
The IUPAC name of 4-methoxy-3-methylsulfonylbenzoic acid (CID 22597697) is 4-methoxy-3-methylsulfonylbenzoic acid.
What is the SMILES notation for 4-methoxy-3-methylsulfonylbenzoic acid?
The canonical SMILES for 4-methoxy-3-methylsulfonylbenzoic acid is COc1ccc(C(=O)O)cc1S(C)(=O)=O.
What is the InChIKey of 4-methoxy-3-methylsulfonylbenzoic acid?
The InChIKey is WLGCLZOXUFWRFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O5S/c1-14-7-4-3-6(9(10)11)5-8(7)15(2,12)13/h3-5H,1-2H3,(H,10,11).
What are the key properties of 4-methoxy-3-methylsulfonylbenzoic acid?
4-methoxy-3-methylsulfonylbenzoic acid has a molecular weight of 230.24 g/mol, XLogP of 0.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-methylsulfonylbenzoic acid is sourced from PubChem (CID 22597697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).