(5-methyl-2-oxohexyl) 4-chlorobenzenesulfonate

C13H17ClO4S — CID 13003248

IUPAC(5-methyl-2-oxohexyl) 4-chlorobenzenesulfonate
SMILESCC(C)CCC(=O)COS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C13H17ClO4S/c1-10(2)3-6-12(15)9-18-19(16,17)13-7-4-11(14)5-8-13/h4-5,7-8,10H,3,6,9H2,1-2H3
InChIKeyXGLOBWJKGRWADX-UHFFFAOYSA-N
MW304.79 g/mol
LogP3.05
Rot. Bonds7

About (5-methyl-2-oxohexyl) 4-chlorobenzenesulfonate

(5-methyl-2-oxohexyl) 4-chlorobenzenesulfonate (PubChem CID 13003248) has the molecular formula C13H17ClO4S and a molecular weight of 304.79 g/mol. Its IUPAC name is (5-methyl-2-oxohexyl) 4-chlorobenzenesulfonate.

Molecular Properties

Compound Name(5-methyl-2-oxohexyl) 4-chlorobenzenesulfonate
PubChem CID13003248
Molecular FormulaC13H17ClO4S
Molecular Weight304.79 g/mol
Exact Mass304.05
IUPAC Name(5-methyl-2-oxohexyl) 4-chlorobenzenesulfonate
SMILESCC(C)CCC(=O)COS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C13H17ClO4S/c1-10(2)3-6-12(15)9-18-19(16,17)13-7-4-11(14)5-8-13/h4-5,7-8,10H,3,6,9H2,1-2H3
InChIKeyXGLOBWJKGRWADX-UHFFFAOYSA-N
XLogP3.05
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.79
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (5-methyl-2-oxohexyl) 4-chlorobenzenesulfonate 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 (5-methyl-2-oxohexyl) 4-chlorobenzenesulfonate?
The IUPAC name of (5-methyl-2-oxohexyl) 4-chlorobenzenesulfonate (CID 13003248) is (5-methyl-2-oxohexyl) 4-chlorobenzenesulfonate.
What is the SMILES notation for (5-methyl-2-oxohexyl) 4-chlorobenzenesulfonate?
The canonical SMILES for (5-methyl-2-oxohexyl) 4-chlorobenzenesulfonate is CC(C)CCC(=O)COS(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of (5-methyl-2-oxohexyl) 4-chlorobenzenesulfonate?
The InChIKey is XGLOBWJKGRWADX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO4S/c1-10(2)3-6-12(15)9-18-19(16,17)13-7-4-11(14)5-8-13/h4-5,7-8,10H,3,6,9H2,1-2H3.
What are the key properties of (5-methyl-2-oxohexyl) 4-chlorobenzenesulfonate?
(5-methyl-2-oxohexyl) 4-chlorobenzenesulfonate has a molecular weight of 304.79 g/mol, XLogP of 3.05, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-oxohexyl) 4-chlorobenzenesulfonate is sourced from PubChem (CID 13003248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).