2-oxobutyl 4-methylbenzenesulfonate

C11H14O4S — CID 10752676

IUPAC2-oxobutyl 4-methylbenzenesulfonate
SMILESCCC(=O)COS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C11H14O4S/c1-3-10(12)8-15-16(13,14)11-6-4-9(2)5-7-11/h4-7H,3,8H2,1-2H3
InChIKeyQDXBDILQGJAKPE-UHFFFAOYSA-N
MW242.30 g/mol
LogP1.68
Rot. Bonds5

About 2-oxobutyl 4-methylbenzenesulfonate

2-oxobutyl 4-methylbenzenesulfonate (PubChem CID 10752676) has the molecular formula C11H14O4S and a molecular weight of 242.30 g/mol. Its IUPAC name is 2-oxobutyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-oxobutyl 4-methylbenzenesulfonate
PubChem CID10752676
Molecular FormulaC11H14O4S
Molecular Weight242.30 g/mol
Exact Mass242.06
IUPAC Name2-oxobutyl 4-methylbenzenesulfonate
SMILESCCC(=O)COS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C11H14O4S/c1-3-10(12)8-15-16(13,14)11-6-4-9(2)5-7-11/h4-7H,3,8H2,1-2H3
InChIKeyQDXBDILQGJAKPE-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'}

Analyze 2-oxobutyl 4-methylbenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-oxobutyl 4-methylbenzenesulfonate?
The IUPAC name of 2-oxobutyl 4-methylbenzenesulfonate (CID 10752676) is 2-oxobutyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-oxobutyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-oxobutyl 4-methylbenzenesulfonate is CCC(=O)COS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 2-oxobutyl 4-methylbenzenesulfonate?
The InChIKey is QDXBDILQGJAKPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O4S/c1-3-10(12)8-15-16(13,14)11-6-4-9(2)5-7-11/h4-7H,3,8H2,1-2H3.
What are the key properties of 2-oxobutyl 4-methylbenzenesulfonate?
2-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 2-oxobutyl 4-methylbenzenesulfonate is sourced from PubChem (CID 10752676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).