2-ethylhexyl 3-methylsulfonylpropanoate

C12H24O4S — CID 88530516

IUPAC2-ethylhexyl 3-methylsulfonylpropanoate
SMILESCCCCC(CC)COC(=O)CCS(C)(=O)=O
InChIInChI=1S/C12H24O4S/c1-4-6-7-11(5-2)10-16-12(13)8-9-17(3,14)15/h11H,4-10H2,1-3H3
InChIKeyQTEUCKDRCWMTAW-UHFFFAOYSA-N
MW264.39 g/mol
LogP2.18
Rot. Bonds9

About 2-ethylhexyl 3-methylsulfonylpropanoate

2-ethylhexyl 3-methylsulfonylpropanoate (PubChem CID 88530516) has the molecular formula C12H24O4S and a molecular weight of 264.39 g/mol. Its IUPAC name is 2-ethylhexyl 3-methylsulfonylpropanoate.

Molecular Properties

Compound Name2-ethylhexyl 3-methylsulfonylpropanoate
PubChem CID88530516
Molecular FormulaC12H24O4S
Molecular Weight264.39 g/mol
Exact Mass264.14
IUPAC Name2-ethylhexyl 3-methylsulfonylpropanoate
SMILESCCCCC(CC)COC(=O)CCS(C)(=O)=O
InChIInChI=1S/C12H24O4S/c1-4-6-7-11(5-2)10-16-12(13)8-9-17(3,14)15/h11H,4-10H2,1-3H3
InChIKeyQTEUCKDRCWMTAW-UHFFFAOYSA-N
XLogP2.18
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.39
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

butanedioic acid, sulfo-, 4-(2-ethylhexyl) 1-methyl ester, sodium salt
CID 23674865
butanedioic acid, sulfo-, 1-(2-ethylhexyl) 4-methyl ester, sodium salt
CID 44152712
Hexanoic acid, 2-sulfo-, 1-(2-ethylhexyl) ester, sodium salt (1:1)
CID 23675910
Fluoro 2-methyl-2-(oxan-4-ylmethylsulfonyl)propanoate
CID 144245302
1-(2-Ethylhexoxy)-1-oxohexane-2-sulfonic acid
CID 106888
Ammonium 1-[(2-ethylhexyl)oxy]-1-oxohexane-2-sulfonate
CID 73556148
Sodium 3-(2-ethylhexoxy)-3-oxopropane-1-sulfonate
CID 18716855
3-(2-Ethylhexoxy)-3-oxopropane-1-sulfonic acid
CID 18716856
(1-Acetylperoxysulfonyl-2-ethylhexyl) acetate
CID 21429730
Ethyl 1-(3-methylsulfonylpropyl)cyclobutane-1-carboxylate
CID 22954339
1-(2-Ethylhexoxy)-1-oxopropane-2-sulfonic acid
CID 23170936
Sodium 1-(2-ethylhexoxy)-1-oxopropane-2-sulfonate
CID 23382850

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl 3-methylsulfonylpropanoate?
The IUPAC name of 2-ethylhexyl 3-methylsulfonylpropanoate (CID 88530516) is 2-ethylhexyl 3-methylsulfonylpropanoate.
What is the SMILES notation for 2-ethylhexyl 3-methylsulfonylpropanoate?
The canonical SMILES for 2-ethylhexyl 3-methylsulfonylpropanoate is CCCCC(CC)COC(=O)CCS(C)(=O)=O.
What is the InChIKey of 2-ethylhexyl 3-methylsulfonylpropanoate?
The InChIKey is QTEUCKDRCWMTAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O4S/c1-4-6-7-11(5-2)10-16-12(13)8-9-17(3,14)15/h11H,4-10H2,1-3H3.
What are the key properties of 2-ethylhexyl 3-methylsulfonylpropanoate?
2-ethylhexyl 3-methylsulfonylpropanoate has a molecular weight of 264.39 g/mol, XLogP of 2.18, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl 3-methylsulfonylpropanoate is sourced from PubChem (CID 88530516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).