butyl 4-(methylsulfonylmethyl)benzoate

C13H18O4S — CID 112723686

IUPACbutyl 4-(methylsulfonylmethyl)benzoate
SMILESCCCCOC(=O)c1ccc(CS(C)(=O)=O)cc1
InChIInChI=1S/C13H18O4S/c1-3-4-9-17-13(14)12-7-5-11(6-8-12)10-18(2,15)16/h5-8H,3-4,9-10H2,1-2H3
InChIKeyJLGUKOCLBKXQHR-UHFFFAOYSA-N
MW270.35 g/mol
LogP2.19
Rot. Bonds6

About butyl 4-(methylsulfonylmethyl)benzoate

butyl 4-(methylsulfonylmethyl)benzoate (PubChem CID 112723686) has the molecular formula C13H18O4S and a molecular weight of 270.35 g/mol. Its IUPAC name is butyl 4-(methylsulfonylmethyl)benzoate.

Molecular Properties

Compound Namebutyl 4-(methylsulfonylmethyl)benzoate
PubChem CID112723686
Molecular FormulaC13H18O4S
Molecular Weight270.35 g/mol
Exact Mass270.09
IUPAC Namebutyl 4-(methylsulfonylmethyl)benzoate
SMILESCCCCOC(=O)c1ccc(CS(C)(=O)=O)cc1
InChIInChI=1S/C13H18O4S/c1-3-4-9-17-13(14)12-7-5-11(6-8-12)10-18(2,15)16/h5-8H,3-4,9-10H2,1-2H3
InChIKeyJLGUKOCLBKXQHR-UHFFFAOYSA-N
XLogP2.19
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

bis(dibutyl benzene-1,4-dicarboxylate);hydrogen peroxide
CID 175173285
butyl 4-(hydroxymethyl)benzoate
CID 54464600
[2-(butylamino)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate
CID 40550481
2-phenylethyl 4-(methylsulfonylmethyl)benzoate
CID 78776770
azane;butyl 4-aminobenzoate
CID 175088613
butyl 4-(2-oxoethyl)benzoate
CID 89220146
butyl 4-sulfamoylbenzoate
CID 23274639
butyl 4-hydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carboxylate
CID 117065204
butyl 4-(4-butoxycarbonylphenoxy)benzoate
CID 139890645
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
(111C)butyl benzoate
CID 11994383

Frequently Asked Questions

What is the IUPAC name of butyl 4-(methylsulfonylmethyl)benzoate?
The IUPAC name of butyl 4-(methylsulfonylmethyl)benzoate (CID 112723686) is butyl 4-(methylsulfonylmethyl)benzoate.
What is the SMILES notation for butyl 4-(methylsulfonylmethyl)benzoate?
The canonical SMILES for butyl 4-(methylsulfonylmethyl)benzoate is CCCCOC(=O)c1ccc(CS(C)(=O)=O)cc1.
What is the InChIKey of butyl 4-(methylsulfonylmethyl)benzoate?
The InChIKey is JLGUKOCLBKXQHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4S/c1-3-4-9-17-13(14)12-7-5-11(6-8-12)10-18(2,15)16/h5-8H,3-4,9-10H2,1-2H3.
What are the key properties of butyl 4-(methylsulfonylmethyl)benzoate?
butyl 4-(methylsulfonylmethyl)benzoate has a molecular weight of 270.35 g/mol, XLogP of 2.19, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-(methylsulfonylmethyl)benzoate is sourced from PubChem (CID 112723686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).