(1-deuterio-3-oxobutyl) 4-methylbenzenesulfonate

C11H14O4S — CID 11492465

IUPAC(1-deuterio-3-oxobutyl) 4-methylbenzenesulfonate
SMILES[2H]C(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
InChIKeyZGMDXLRJEIBJKY-BNEYPBHNSA-N
MW243.30 g/mol
LogP1.68
Rot. Bonds5

About (1-deuterio-3-oxobutyl) 4-methylbenzenesulfonate

(1-deuterio-3-oxobutyl) 4-methylbenzenesulfonate (PubChem CID 11492465) has the molecular formula C11H14O4S and a molecular weight of 243.30 g/mol. Its IUPAC name is (1-deuterio-3-oxobutyl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(1-deuterio-3-oxobutyl) 4-methylbenzenesulfonate
PubChem CID11492465
Molecular FormulaC11H14O4S
Molecular Weight243.30 g/mol
Exact Mass243.07
IUPAC Name(1-deuterio-3-oxobutyl) 4-methylbenzenesulfonate
SMILES[2H]C(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
InChIKeyZGMDXLRJEIBJKY-BNEYPBHNSA-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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Frequently Asked Questions

What is the IUPAC name of (1-deuterio-3-oxobutyl) 4-methylbenzenesulfonate?
The IUPAC name of (1-deuterio-3-oxobutyl) 4-methylbenzenesulfonate (CID 11492465) is (1-deuterio-3-oxobutyl) 4-methylbenzenesulfonate.
What is the SMILES notation for (1-deuterio-3-oxobutyl) 4-methylbenzenesulfonate?
The canonical SMILES for (1-deuterio-3-oxobutyl) 4-methylbenzenesulfonate is [2H]C(CC(C)=O)OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (1-deuterio-3-oxobutyl) 4-methylbenzenesulfonate?
The InChIKey is ZGMDXLRJEIBJKY-BNEYPBHNSA-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.
What are the key properties of (1-deuterio-3-oxobutyl) 4-methylbenzenesulfonate?
(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 (1-deuterio-3-oxobutyl) 4-methylbenzenesulfonate is sourced from PubChem (CID 11492465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).