[(1R)-1-deuterio-3-oxobutyl] 4-methylbenzenesulfonate

C11H14O4S — CID 25240668

IUPAC[(1R)-1-deuterio-3-oxobutyl] 4-methylbenzenesulfonate
SMILES[2H][C@H](CC(C)=O)OS(=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/i8D/t8-/m1/s1
InChIKeyZGMDXLRJEIBJKY-DLDGQBHASA-N
MW243.30 g/mol
LogP1.68
Rot. Bonds5

About [(1R)-1-deuterio-3-oxobutyl] 4-methylbenzenesulfonate

[(1R)-1-deuterio-3-oxobutyl] 4-methylbenzenesulfonate (PubChem CID 25240668) has the molecular formula C11H14O4S and a molecular weight of 243.30 g/mol. Its IUPAC name is [(1R)-1-deuterio-3-oxobutyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(1R)-1-deuterio-3-oxobutyl] 4-methylbenzenesulfonate
PubChem CID25240668
Molecular FormulaC11H14O4S
Molecular Weight243.30 g/mol
Exact Mass243.07
IUPAC Name[(1R)-1-deuterio-3-oxobutyl] 4-methylbenzenesulfonate
SMILES[2H][C@H](CC(C)=O)OS(=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/i8D/t8-/m1/s1
InChIKeyZGMDXLRJEIBJKY-DLDGQBHASA-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 ≤ 500243.30
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

3-oxobutyl 4-methylbenzenesulfonate
CID 71361686
4-oxopentyl 4-methylbenzenesulfonate
CID 12570315
acetamidomethyl 4-methylbenzenesulfonate
CID 142756617
[1,1,4,4-tetradeuterio-4-(4-methylphenyl)sulfonyloxybutyl] 4-methylbenzenesulfonate
CID 10787307
3-acetamidopropyl 4-methylbenzenesulfonate
CID 134304469
2-[2-[2-[2-[2-(2-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 170395974
9-(4-methylphenyl)sulfonyloxynonanoic acid
CID 167464565
2-methylprop-2-enyl 4-methylbenzenesulfonate
CID 10955266
[3,4-dimethylidene-6-(4-methylphenyl)sulfonyloxyhexyl] 4-methylbenzenesulfonate
CID 15321034
ethene;2-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 173100984
[1,1,2,2-tetradeuterio-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] 4-methylbenzenesulfonate
CID 89368645
(3-chloro-2-oxopropyl) 4-methylbenzenesulfonate
CID 15642852

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-deuterio-3-oxobutyl] 4-methylbenzenesulfonate?
The IUPAC name of [(1R)-1-deuterio-3-oxobutyl] 4-methylbenzenesulfonate (CID 25240668) is [(1R)-1-deuterio-3-oxobutyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(1R)-1-deuterio-3-oxobutyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(1R)-1-deuterio-3-oxobutyl] 4-methylbenzenesulfonate is [2H][C@H](CC(C)=O)OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [(1R)-1-deuterio-3-oxobutyl] 4-methylbenzenesulfonate?
The InChIKey is ZGMDXLRJEIBJKY-DLDGQBHASA-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/i8D/t8-/m1/s1.
What are the key properties of [(1R)-1-deuterio-3-oxobutyl] 4-methylbenzenesulfonate?
[(1R)-1-deuterio-3-oxobutyl] 4-methylbenzenesulfonate has a molecular weight of 243.30 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 [(1R)-1-deuterio-3-oxobutyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 25240668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).