methyl 3-(2-ethylhexylsulfonyl)butanoate

C13H26O4S — CID 66114208

IUPACmethyl 3-(2-ethylhexylsulfonyl)butanoate
SMILESCCCCC(CC)CS(=O)(=O)C(C)CC(=O)OC
InChIInChI=1S/C13H26O4S/c1-5-7-8-12(6-2)10-18(15,16)11(3)9-13(14)17-4/h11-12H,5-10H2,1-4H3
InChIKeyWSTYPBCIYGXRCZ-UHFFFAOYSA-N
MW278.41 g/mol
LogP2.57
Rot. Bonds9

About methyl 3-(2-ethylhexylsulfonyl)butanoate

methyl 3-(2-ethylhexylsulfonyl)butanoate (PubChem CID 66114208) has the molecular formula C13H26O4S and a molecular weight of 278.41 g/mol. Its IUPAC name is methyl 3-(2-ethylhexylsulfonyl)butanoate.

Molecular Properties

Compound Namemethyl 3-(2-ethylhexylsulfonyl)butanoate
PubChem CID66114208
Molecular FormulaC13H26O4S
Molecular Weight278.41 g/mol
Exact Mass278.16
IUPAC Namemethyl 3-(2-ethylhexylsulfonyl)butanoate
SMILESCCCCC(CC)CS(=O)(=O)C(C)CC(=O)OC
InChIInChI=1S/C13H26O4S/c1-5-7-8-12(6-2)10-18(15,16)11(3)9-13(14)17-4/h11-12H,5-10H2,1-4H3
InChIKeyWSTYPBCIYGXRCZ-UHFFFAOYSA-N
XLogP2.57
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
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 methyl 3-(2-ethylhexylsulfonyl)butanoate with MolForge

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

Launch Full Analysis

Related Compounds

methyl 3-ethyldecanoate
CID 154021576
methyl (3S)-3-aminotetradecanoate
CID 162514819
methyl 2-[2-ethylhexyl(methyl)amino]acetate
CID 62026323
methyl 3-methylnonadecanoate
CID 71374081
2-ethylhexyl 2-aminopropanoate;methanesulfonic acid
CID 137379032
methyl 4-ethyl-2-oxooctanoate
CID 87175100
methyl 4-pentylnonanoate
CID 177137762
3-ethylheptaneperoxoic acid
CID 54542102
methyl 3,6-dimethyltetracosanoate
CID 568165
2-ethylhexane-1-sulfonyl iodide
CID 134896154
dimethyl 4-nonylheptanedioate
CID 168749478
2-ethylhexyl 1-aminoethanesulfonate
CID 174411439

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-ethylhexylsulfonyl)butanoate?
The IUPAC name of methyl 3-(2-ethylhexylsulfonyl)butanoate (CID 66114208) is methyl 3-(2-ethylhexylsulfonyl)butanoate.
What is the SMILES notation for methyl 3-(2-ethylhexylsulfonyl)butanoate?
The canonical SMILES for methyl 3-(2-ethylhexylsulfonyl)butanoate is CCCCC(CC)CS(=O)(=O)C(C)CC(=O)OC.
What is the InChIKey of methyl 3-(2-ethylhexylsulfonyl)butanoate?
The InChIKey is WSTYPBCIYGXRCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O4S/c1-5-7-8-12(6-2)10-18(15,16)11(3)9-13(14)17-4/h11-12H,5-10H2,1-4H3.
What are the key properties of methyl 3-(2-ethylhexylsulfonyl)butanoate?
methyl 3-(2-ethylhexylsulfonyl)butanoate has a molecular weight of 278.41 g/mol, XLogP of 2.57, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-ethylhexylsulfonyl)butanoate is sourced from PubChem (CID 66114208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).