3-oxobutan-2-yl 4-methylbenzenesulfonate

C11H14O4S — CID 11139291

IUPAC3-oxobutan-2-yl 4-methylbenzenesulfonate
SMILESCC(=O)C(C)OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C11H14O4S/c1-8-4-6-11(7-5-8)16(13,14)15-10(3)9(2)12/h4-7,10H,1-3H3
InChIKeyKSZMQJLBDBFXMV-UHFFFAOYSA-N
MW242.30 g/mol
LogP1.68
Rot. Bonds4

About 3-oxobutan-2-yl 4-methylbenzenesulfonate

3-oxobutan-2-yl 4-methylbenzenesulfonate (PubChem CID 11139291) has the molecular formula C11H14O4S and a molecular weight of 242.30 g/mol. Its IUPAC name is 3-oxobutan-2-yl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name3-oxobutan-2-yl 4-methylbenzenesulfonate
PubChem CID11139291
Molecular FormulaC11H14O4S
Molecular Weight242.30 g/mol
Exact Mass242.06
IUPAC Name3-oxobutan-2-yl 4-methylbenzenesulfonate
SMILESCC(=O)C(C)OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C11H14O4S/c1-8-4-6-11(7-5-8)16(13,14)15-10(3)9(2)12/h4-7,10H,1-3H3
InChIKeyKSZMQJLBDBFXMV-UHFFFAOYSA-N
XLogP1.68
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(4-methylphenyl)sulfonyloxypropanoate
CID 562846
[4-[(2S)-2-(4-methylphenyl)sulfonyloxypropanoyl]oxyphenyl] (2S)-2-(4-methylphenyl)sulfonyloxypropanoate
CID 130471415
[(2R,3S)-3-(4-methylphenyl)sulfonyloxybutan-2-yl] acetate
CID 13261107
1-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 54380954
propyl 2-(4-methylphenyl)sulfonyloxypropanoate
CID 138738498
butyl (2S)-2-(4-methylphenyl)sulfonyloxypropanoate
CID 71351650
benzhydryl (2S)-2-(4-methylphenyl)sulfonyloxypropanoate
CID 14402818
(2,5-dioxopyrrolidin-1-yl) (2R)-2-(4-methylphenyl)sulfonyloxypropanoate
CID 89371565
methyl 3-methyl-2-(4-methylphenyl)sulfonyloxybutanoate
CID 15506021
[4-[1-(4-methylphenyl)sulfonyloxyethyl]phenyl] acetate
CID 175443884
4-methylpentan-2-yl 4-methylbenzenesulfonate
CID 11021507
(2-deuterio-3-methylbutan-2-yl) 4-methylbenzenesulfonate
CID 10444469

Frequently Asked Questions

What is the IUPAC name of 3-oxobutan-2-yl 4-methylbenzenesulfonate?
The IUPAC name of 3-oxobutan-2-yl 4-methylbenzenesulfonate (CID 11139291) is 3-oxobutan-2-yl 4-methylbenzenesulfonate.
What is the SMILES notation for 3-oxobutan-2-yl 4-methylbenzenesulfonate?
The canonical SMILES for 3-oxobutan-2-yl 4-methylbenzenesulfonate is CC(=O)C(C)OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 3-oxobutan-2-yl 4-methylbenzenesulfonate?
The InChIKey is KSZMQJLBDBFXMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O4S/c1-8-4-6-11(7-5-8)16(13,14)15-10(3)9(2)12/h4-7,10H,1-3H3.
What are the key properties of 3-oxobutan-2-yl 4-methylbenzenesulfonate?
3-oxobutan-2-yl 4-methylbenzenesulfonate has a molecular weight of 242.30 g/mol, XLogP of 1.68, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxobutan-2-yl 4-methylbenzenesulfonate is sourced from PubChem (CID 11139291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).