4-oxopentyl 4-methylbenzenesulfonate

C12H16O4S — CID 12570315

IUPAC4-oxopentyl 4-methylbenzenesulfonate
SMILESCC(=O)CCCOS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C12H16O4S/c1-10-5-7-12(8-6-10)17(14,15)16-9-3-4-11(2)13/h5-8H,3-4,9H2,1-2H3
InChIKeyQCHBQBKLOCGNQX-UHFFFAOYSA-N
MW256.32 g/mol
LogP2.07
Rot. Bonds6

About 4-oxopentyl 4-methylbenzenesulfonate

4-oxopentyl 4-methylbenzenesulfonate (PubChem CID 12570315) has the molecular formula C12H16O4S and a molecular weight of 256.32 g/mol. Its IUPAC name is 4-oxopentyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name4-oxopentyl 4-methylbenzenesulfonate
PubChem CID12570315
Molecular FormulaC12H16O4S
Molecular Weight256.32 g/mol
Exact Mass256.08
IUPAC Name4-oxopentyl 4-methylbenzenesulfonate
SMILESCC(=O)CCCOS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C12H16O4S/c1-10-5-7-12(8-6-10)17(14,15)16-9-3-4-11(2)13/h5-8H,3-4,9H2,1-2H3
InChIKeyQCHBQBKLOCGNQX-UHFFFAOYSA-N
XLogP2.07
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.32
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-oxobutyl 4-methylbenzenesulfonate
CID 71361686
[(1R)-1-deuterio-3-oxobutyl] 4-methylbenzenesulfonate
CID 25240668
9-(4-methylphenyl)sulfonyloxynonanoic acid
CID 167464565
3-acetamidopropyl 4-methylbenzenesulfonate
CID 134304469
2-[2-[2-[2-[2-(2-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 170395974
3-iodopropyl 4-methylbenzenesulfonate
CID 15153847
[3,4-dimethylidene-6-(4-methylphenyl)sulfonyloxyhexyl] 4-methylbenzenesulfonate
CID 15321034
4-(4-methylphenyl)sulfonyloxybutyl propanoate
CID 88500429
ethene;2-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 173100984
CID 59014857
CID 59014857
3-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]propanoic acid
CID 164864429
3-propan-2-yloxypropyl 4-methylbenzenesulfonate
CID 87407021

Frequently Asked Questions

What is the IUPAC name of 4-oxopentyl 4-methylbenzenesulfonate?
The IUPAC name of 4-oxopentyl 4-methylbenzenesulfonate (CID 12570315) is 4-oxopentyl 4-methylbenzenesulfonate.
What is the SMILES notation for 4-oxopentyl 4-methylbenzenesulfonate?
The canonical SMILES for 4-oxopentyl 4-methylbenzenesulfonate is CC(=O)CCCOS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 4-oxopentyl 4-methylbenzenesulfonate?
The InChIKey is QCHBQBKLOCGNQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4S/c1-10-5-7-12(8-6-10)17(14,15)16-9-3-4-11(2)13/h5-8H,3-4,9H2,1-2H3.
What are the key properties of 4-oxopentyl 4-methylbenzenesulfonate?
4-oxopentyl 4-methylbenzenesulfonate has a molecular weight of 256.32 g/mol, XLogP of 2.07, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxopentyl 4-methylbenzenesulfonate is sourced from PubChem (CID 12570315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).