propyl 4-ethylsulfonylbenzoate

C12H16O4S — CID 142374823

IUPACpropyl 4-ethylsulfonylbenzoate
SMILESCCCOC(=O)c1ccc(S(=O)(=O)CC)cc1
InChIInChI=1S/C12H16O4S/c1-3-9-16-12(13)10-5-7-11(8-6-10)17(14,15)4-2/h5-8H,3-4,9H2,1-2H3
InChIKeyFEVWKFVWTFIKSP-UHFFFAOYSA-N
MW256.32 g/mol
LogP2.05
Rot. Bonds5

About propyl 4-ethylsulfonylbenzoate

propyl 4-ethylsulfonylbenzoate (PubChem CID 142374823) has the molecular formula C12H16O4S and a molecular weight of 256.32 g/mol. Its IUPAC name is propyl 4-ethylsulfonylbenzoate.

Molecular Properties

Compound Namepropyl 4-ethylsulfonylbenzoate
PubChem CID142374823
Molecular FormulaC12H16O4S
Molecular Weight256.32 g/mol
Exact Mass256.08
IUPAC Namepropyl 4-ethylsulfonylbenzoate
SMILESCCCOC(=O)c1ccc(S(=O)(=O)CC)cc1
InChIInChI=1S/C12H16O4S/c1-3-9-16-12(13)10-5-7-11(8-6-10)17(14,15)4-2/h5-8H,3-4,9H2,1-2H3
InChIKeyFEVWKFVWTFIKSP-UHFFFAOYSA-N
XLogP2.05
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.32
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

potassium 4-propoxycarbonylphenolate
CID 23662516
propyl 4-hydroxybenzoate
CID 66683808
4-O-(2-methoxyethyl) 1-O-propyl benzene-1,4-dicarboxylate
CID 91730612
sodium (4-propoxycarbonylphenyl) sulfate
CID 169445937
propyl 4-pyrrolidin-1-ylsulfonylbenzoate
CID 154024928
butyl 4-sulfamoylbenzoate
CID 23274639
bis(propyl 4-hydroxybenzoate);zinc
CID 131880799
sodium;propan-1-ol;4-propoxycarbonylphenolate
CID 70628571
propyl 4-butoxybenzoate
CID 43389566
propyl 4-[(4-propan-2-ylsulfonylbenzoyl)amino]benzoate
CID 55755393
propyl 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
CID 43008143
diphenyl-(4-propoxycarbonylphenyl)sulfanium
CID 164747685

Frequently Asked Questions

What is the IUPAC name of propyl 4-ethylsulfonylbenzoate?
The IUPAC name of propyl 4-ethylsulfonylbenzoate (CID 142374823) is propyl 4-ethylsulfonylbenzoate.
What is the SMILES notation for propyl 4-ethylsulfonylbenzoate?
The canonical SMILES for propyl 4-ethylsulfonylbenzoate is CCCOC(=O)c1ccc(S(=O)(=O)CC)cc1.
What is the InChIKey of propyl 4-ethylsulfonylbenzoate?
The InChIKey is FEVWKFVWTFIKSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4S/c1-3-9-16-12(13)10-5-7-11(8-6-10)17(14,15)4-2/h5-8H,3-4,9H2,1-2H3.
What are the key properties of propyl 4-ethylsulfonylbenzoate?
propyl 4-ethylsulfonylbenzoate has a molecular weight of 256.32 g/mol, XLogP of 2.05, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-ethylsulfonylbenzoate is sourced from PubChem (CID 142374823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).