5-(2-ethylbutylsulfonyl)-2-methoxybenzoic acid

C14H20O5S — CID 82928650

IUPAC5-(2-ethylbutylsulfonyl)-2-methoxybenzoic acid
SMILESCCC(CC)CS(=O)(=O)c1ccc(OC)c(C(=O)O)c1
InChIInChI=1S/C14H20O5S/c1-4-10(5-2)9-20(17,18)11-6-7-13(19-3)12(8-11)14(15)16/h6-8,10H,4-5,9H2,1-3H3,(H,15,16)
InChIKeyCKRAHVREKUIUFA-UHFFFAOYSA-N
MW300.38 g/mol
LogP2.60
Rot. Bonds7

About 5-(2-ethylbutylsulfonyl)-2-methoxybenzoic acid

5-(2-ethylbutylsulfonyl)-2-methoxybenzoic acid (PubChem CID 82928650) has the molecular formula C14H20O5S and a molecular weight of 300.38 g/mol. Its IUPAC name is 5-(2-ethylbutylsulfonyl)-2-methoxybenzoic acid.

Molecular Properties

Compound Name5-(2-ethylbutylsulfonyl)-2-methoxybenzoic acid
PubChem CID82928650
Molecular FormulaC14H20O5S
Molecular Weight300.38 g/mol
Exact Mass300.10
IUPAC Name5-(2-ethylbutylsulfonyl)-2-methoxybenzoic acid
SMILESCCC(CC)CS(=O)(=O)c1ccc(OC)c(C(=O)O)c1
InChIInChI=1S/C14H20O5S/c1-4-10(5-2)9-20(17,18)11-6-7-13(19-3)12(8-11)14(15)16/h6-8,10H,4-5,9H2,1-3H3,(H,15,16)
InChIKeyCKRAHVREKUIUFA-UHFFFAOYSA-N
XLogP2.60
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-benzylsulfonyl-2-methoxybenzoic acid
CID 23202792
2-methoxy-5-[2-(methylamino)-2-oxoethyl]sulfonylbenzoic acid
CID 43323058
2-methoxy-5-pentan-2-ylsulfonylbenzoic acid
CID 107890465
5-[3-(dimethylamino)propylsulfonyl]-2-methoxybenzoic acid
CID 114525746
2-methoxy-5-[2-oxo-2-(propylamino)ethyl]sulfonylbenzoic acid
CID 43323056
5-(1-hydroxybutan-2-ylsulfamoyl)-2-methoxybenzoic acid
CID 43498968
5-[[(2R)-1-amino-1-oxobutan-2-yl]sulfamoyl]-2-methoxybenzoic acid
CID 146133028
2-methoxy-5-(4,4,4-trifluorobutylsulfonyl)benzoic acid
CID 115514455
2-methoxy-5-pent-4-ynylsulfonylbenzoic acid
CID 113374200
2-methoxy-5-[1-methoxypropan-2-yl(methyl)sulfamoyl]benzoic acid
CID 60951886
2-methoxy-5-(pentan-2-ylsulfamoyl)benzoic acid
CID 43141079
2-methoxy-5-[methyl(pentan-2-yl)sulfamoyl]benzoic acid
CID 43572047

Frequently Asked Questions

What is the IUPAC name of 5-(2-ethylbutylsulfonyl)-2-methoxybenzoic acid?
The IUPAC name of 5-(2-ethylbutylsulfonyl)-2-methoxybenzoic acid (CID 82928650) is 5-(2-ethylbutylsulfonyl)-2-methoxybenzoic acid.
What is the SMILES notation for 5-(2-ethylbutylsulfonyl)-2-methoxybenzoic acid?
The canonical SMILES for 5-(2-ethylbutylsulfonyl)-2-methoxybenzoic acid is CCC(CC)CS(=O)(=O)c1ccc(OC)c(C(=O)O)c1.
What is the InChIKey of 5-(2-ethylbutylsulfonyl)-2-methoxybenzoic acid?
The InChIKey is CKRAHVREKUIUFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O5S/c1-4-10(5-2)9-20(17,18)11-6-7-13(19-3)12(8-11)14(15)16/h6-8,10H,4-5,9H2,1-3H3,(H,15,16).
What are the key properties of 5-(2-ethylbutylsulfonyl)-2-methoxybenzoic acid?
5-(2-ethylbutylsulfonyl)-2-methoxybenzoic acid has a molecular weight of 300.38 g/mol, XLogP of 2.60, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-ethylbutylsulfonyl)-2-methoxybenzoic acid is sourced from PubChem (CID 82928650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).