2-methoxy-5-pentan-2-ylsulfonylbenzoic acid

C13H18O5S — CID 107890465

IUPAC2-methoxy-5-pentan-2-ylsulfonylbenzoic acid
SMILESCCCC(C)S(=O)(=O)c1ccc(OC)c(C(=O)O)c1
InChIInChI=1S/C13H18O5S/c1-4-5-9(2)19(16,17)10-6-7-12(18-3)11(8-10)13(14)15/h6-9H,4-5H2,1-3H3,(H,14,15)
InChIKeyONLLCPYVHXSLJY-UHFFFAOYSA-N
MW286.35 g/mol
LogP2.36
Rot. Bonds6

About 2-methoxy-5-pentan-2-ylsulfonylbenzoic acid

2-methoxy-5-pentan-2-ylsulfonylbenzoic acid (PubChem CID 107890465) has the molecular formula C13H18O5S and a molecular weight of 286.35 g/mol. Its IUPAC name is 2-methoxy-5-pentan-2-ylsulfonylbenzoic acid.

Molecular Properties

Compound Name2-methoxy-5-pentan-2-ylsulfonylbenzoic acid
PubChem CID107890465
Molecular FormulaC13H18O5S
Molecular Weight286.35 g/mol
Exact Mass286.09
IUPAC Name2-methoxy-5-pentan-2-ylsulfonylbenzoic acid
SMILESCCCC(C)S(=O)(=O)c1ccc(OC)c(C(=O)O)c1
InChIInChI=1S/C13H18O5S/c1-4-5-9(2)19(16,17)10-6-7-12(18-3)11(8-10)13(14)15/h6-9H,4-5H2,1-3H3,(H,14,15)
InChIKeyONLLCPYVHXSLJY-UHFFFAOYSA-N
XLogP2.36
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-methoxy-5-pentan-2-ylsulfonylbenzoic acid with MolForge

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

Launch Full Analysis

Related Compounds

2-methoxy-5-[methyl(pentan-2-yl)sulfamoyl]benzoic acid
CID 43572047
2-methoxy-5-(pentan-2-ylsulfamoyl)benzoic acid
CID 43141079
2-methoxy-5-[1-(methylamino)-1-oxopropan-2-yl]sulfonylbenzoic acid
CID 43323024
5-(2-ethylbutylsulfonyl)-2-methoxybenzoic acid
CID 82928650
2-methoxy-5-[1-methoxypropan-2-yl(methyl)sulfamoyl]benzoic acid
CID 60951886
5-[[(1R)-1-carboxy-2-methylpropyl]sulfamoyl]-2-methoxybenzoic acid
CID 97032269
2-methoxy-5-(4-methylpentan-2-ylsulfamoyl)benzoic acid
CID 43372088
5-[2-hydroxyethyl(propan-2-yl)sulfamoyl]-2-methoxybenzoic acid
CID 43578680
2-methoxy-5-[(1-methoxy-1-oxopropan-2-yl)sulfamoyl]benzoic acid
CID 60780474
2-methoxy-5-[2-oxo-2-(propylamino)ethyl]sulfonylbenzoic acid
CID 43323056
5-(1-hydroxybutan-2-ylsulfamoyl)-2-methoxybenzoic acid
CID 43498968
5-benzylsulfonyl-2-methoxybenzoic acid
CID 23202792

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-pentan-2-ylsulfonylbenzoic acid?
The IUPAC name of 2-methoxy-5-pentan-2-ylsulfonylbenzoic acid (CID 107890465) is 2-methoxy-5-pentan-2-ylsulfonylbenzoic acid.
What is the SMILES notation for 2-methoxy-5-pentan-2-ylsulfonylbenzoic acid?
The canonical SMILES for 2-methoxy-5-pentan-2-ylsulfonylbenzoic acid is CCCC(C)S(=O)(=O)c1ccc(OC)c(C(=O)O)c1.
What is the InChIKey of 2-methoxy-5-pentan-2-ylsulfonylbenzoic acid?
The InChIKey is ONLLCPYVHXSLJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O5S/c1-4-5-9(2)19(16,17)10-6-7-12(18-3)11(8-10)13(14)15/h6-9H,4-5H2,1-3H3,(H,14,15).
What are the key properties of 2-methoxy-5-pentan-2-ylsulfonylbenzoic acid?
2-methoxy-5-pentan-2-ylsulfonylbenzoic acid has a molecular weight of 286.35 g/mol, XLogP of 2.36, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-pentan-2-ylsulfonylbenzoic acid is sourced from PubChem (CID 107890465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).