3-oxobutyl 4-methylbenzenesulfonate

C11H14O4S — CID 71361686

IUPAC3-oxobutyl 4-methylbenzenesulfonate
SMILESCC(=O)CCOS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C11H14O4S/c1-9-3-5-11(6-4-9)16(13,14)15-8-7-10(2)12/h3-6H,7-8H2,1-2H3
InChIKeyZGMDXLRJEIBJKY-UHFFFAOYSA-N
MW242.30 g/mol
LogP1.68
Rot. Bonds5

About 3-oxobutyl 4-methylbenzenesulfonate

3-oxobutyl 4-methylbenzenesulfonate (PubChem CID 71361686) has the molecular formula C11H14O4S and a molecular weight of 242.30 g/mol. Its IUPAC name is 3-oxobutyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name3-oxobutyl 4-methylbenzenesulfonate
PubChem CID71361686
Molecular FormulaC11H14O4S
Molecular Weight242.30 g/mol
Exact Mass242.06
IUPAC Name3-oxobutyl 4-methylbenzenesulfonate
SMILESCC(=O)CCOS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C11H14O4S/c1-9-3-5-11(6-4-9)16(13,14)15-8-7-10(2)12/h3-6H,7-8H2,1-2H3
InChIKeyZGMDXLRJEIBJKY-UHFFFAOYSA-N
XLogP1.68
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
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

4-oxopentyl 4-methylbenzenesulfonate
CID 12570315
[(1R)-1-deuterio-3-oxobutyl] 4-methylbenzenesulfonate
CID 25240668
[3,4-dimethylidene-6-(4-methylphenyl)sulfonyloxyhexyl] 4-methylbenzenesulfonate
CID 15321034
9-(4-methylphenyl)sulfonyloxynonanoic acid
CID 167464565
2-[2-[2-[2-[2-(2-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 170395974
3-acetamidopropyl 4-methylbenzenesulfonate
CID 134304469
ethene;2-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 173100984
3-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]propanoic acid
CID 164864429
3-iodopropyl 4-methylbenzenesulfonate
CID 15153847
3-propan-2-yloxypropyl 4-methylbenzenesulfonate
CID 87407021
3-trimethylsilylpent-3-enyl 4-methylbenzenesulfonate
CID 3756557
2-(3-chloro-3-oxopropoxy)ethyl 4-methylbenzenesulfonate
CID 156788750

Frequently Asked Questions

What is the IUPAC name of 3-oxobutyl 4-methylbenzenesulfonate?
The IUPAC name of 3-oxobutyl 4-methylbenzenesulfonate (CID 71361686) is 3-oxobutyl 4-methylbenzenesulfonate.
What is the SMILES notation for 3-oxobutyl 4-methylbenzenesulfonate?
The canonical SMILES for 3-oxobutyl 4-methylbenzenesulfonate is CC(=O)CCOS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 3-oxobutyl 4-methylbenzenesulfonate?
The InChIKey is ZGMDXLRJEIBJKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O4S/c1-9-3-5-11(6-4-9)16(13,14)15-8-7-10(2)12/h3-6H,7-8H2,1-2H3.
What are the key properties of 3-oxobutyl 4-methylbenzenesulfonate?
3-oxobutyl 4-methylbenzenesulfonate has a molecular weight of 242.30 g/mol, XLogP of 1.68, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxobutyl 4-methylbenzenesulfonate is sourced from PubChem (CID 71361686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).