2-ethylhexyl 4-methylsulfonylbutanoate

C13H26O4S — CID 58995677

IUPAC2-ethylhexyl 4-methylsulfonylbutanoate
SMILESCCCCC(CC)COC(=O)CCCS(C)(=O)=O
InChIInChI=1S/C13H26O4S/c1-4-6-8-12(5-2)11-17-13(14)9-7-10-18(3,15)16/h12H,4-11H2,1-3H3
InChIKeyTVUKUCGXKZCCIP-UHFFFAOYSA-N
MW278.41 g/mol
LogP2.57
Rot. Bonds10

About 2-ethylhexyl 4-methylsulfonylbutanoate

2-ethylhexyl 4-methylsulfonylbutanoate (PubChem CID 58995677) has the molecular formula C13H26O4S and a molecular weight of 278.41 g/mol. Its IUPAC name is 2-ethylhexyl 4-methylsulfonylbutanoate.

Molecular Properties

Compound Name2-ethylhexyl 4-methylsulfonylbutanoate
PubChem CID58995677
Molecular FormulaC13H26O4S
Molecular Weight278.41 g/mol
Exact Mass278.16
IUPAC Name2-ethylhexyl 4-methylsulfonylbutanoate
SMILESCCCCC(CC)COC(=O)CCCS(C)(=O)=O
InChIInChI=1S/C13H26O4S/c1-4-6-8-12(5-2)11-17-13(14)9-7-10-18(3,15)16/h12H,4-11H2,1-3H3
InChIKeyTVUKUCGXKZCCIP-UHFFFAOYSA-N
XLogP2.57
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.41
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-ethylhexyl 4-methylsulfonylbutanoate 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-ethylhexyl 4-methylsulfonylbutanoate?
The IUPAC name of 2-ethylhexyl 4-methylsulfonylbutanoate (CID 58995677) is 2-ethylhexyl 4-methylsulfonylbutanoate.
What is the SMILES notation for 2-ethylhexyl 4-methylsulfonylbutanoate?
The canonical SMILES for 2-ethylhexyl 4-methylsulfonylbutanoate is CCCCC(CC)COC(=O)CCCS(C)(=O)=O.
What is the InChIKey of 2-ethylhexyl 4-methylsulfonylbutanoate?
The InChIKey is TVUKUCGXKZCCIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O4S/c1-4-6-8-12(5-2)11-17-13(14)9-7-10-18(3,15)16/h12H,4-11H2,1-3H3.
What are the key properties of 2-ethylhexyl 4-methylsulfonylbutanoate?
2-ethylhexyl 4-methylsulfonylbutanoate has a molecular weight of 278.41 g/mol, XLogP of 2.57, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl 4-methylsulfonylbutanoate is sourced from PubChem (CID 58995677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).