3-oxopentan-2-yl 4-methylbenzenesulfonate

C12H16O4S — CID 10901246

IUPAC3-oxopentan-2-yl 4-methylbenzenesulfonate
SMILESCCC(=O)C(C)OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C12H16O4S/c1-4-12(13)10(3)16-17(14,15)11-7-5-9(2)6-8-11/h5-8,10H,4H2,1-3H3
InChIKeyJRIFXRORUMFSQQ-UHFFFAOYSA-N
MW256.32 g/mol
LogP2.07
Rot. Bonds5

About 3-oxopentan-2-yl 4-methylbenzenesulfonate

3-oxopentan-2-yl 4-methylbenzenesulfonate (PubChem CID 10901246) has the molecular formula C12H16O4S and a molecular weight of 256.32 g/mol. Its IUPAC name is 3-oxopentan-2-yl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name3-oxopentan-2-yl 4-methylbenzenesulfonate
PubChem CID10901246
Molecular FormulaC12H16O4S
Molecular Weight256.32 g/mol
Exact Mass256.08
IUPAC Name3-oxopentan-2-yl 4-methylbenzenesulfonate
SMILESCCC(=O)C(C)OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C12H16O4S/c1-4-12(13)10(3)16-17(14,15)11-7-5-9(2)6-8-11/h5-8,10H,4H2,1-3H3
InChIKeyJRIFXRORUMFSQQ-UHFFFAOYSA-N
XLogP2.07
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 ≤ 52.07
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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Frequently Asked Questions

What is the IUPAC name of 3-oxopentan-2-yl 4-methylbenzenesulfonate?
The IUPAC name of 3-oxopentan-2-yl 4-methylbenzenesulfonate (CID 10901246) is 3-oxopentan-2-yl 4-methylbenzenesulfonate.
What is the SMILES notation for 3-oxopentan-2-yl 4-methylbenzenesulfonate?
The canonical SMILES for 3-oxopentan-2-yl 4-methylbenzenesulfonate is CCC(=O)C(C)OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 3-oxopentan-2-yl 4-methylbenzenesulfonate?
The InChIKey is JRIFXRORUMFSQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4S/c1-4-12(13)10(3)16-17(14,15)11-7-5-9(2)6-8-11/h5-8,10H,4H2,1-3H3.
What are the key properties of 3-oxopentan-2-yl 4-methylbenzenesulfonate?
3-oxopentan-2-yl 4-methylbenzenesulfonate has a molecular weight of 256.32 g/mol, XLogP of 2.07, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxopentan-2-yl 4-methylbenzenesulfonate is sourced from PubChem (CID 10901246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).