2-(ethoxymethylsulfonyl)-3-methylbutanoic acid

C8H16O5S — CID 105354713

IUPAC2-(ethoxymethylsulfonyl)-3-methylbutanoic acid
SMILESCCOCS(=O)(=O)C(C(=O)O)C(C)C
InChIInChI=1S/C8H16O5S/c1-4-13-5-14(11,12)7(6(2)3)8(9)10/h6-7H,4-5H2,1-3H3,(H,9,10)
InChIKeyNLBNIMLSHFPNIO-UHFFFAOYSA-N
MW224.28 g/mol
LogP0.50
Rot. Bonds6

About 2-(ethoxymethylsulfonyl)-3-methylbutanoic acid

2-(ethoxymethylsulfonyl)-3-methylbutanoic acid (PubChem CID 105354713) has the molecular formula C8H16O5S and a molecular weight of 224.28 g/mol. Its IUPAC name is 2-(ethoxymethylsulfonyl)-3-methylbutanoic acid.

Molecular Properties

Compound Name2-(ethoxymethylsulfonyl)-3-methylbutanoic acid
PubChem CID105354713
Molecular FormulaC8H16O5S
Molecular Weight224.28 g/mol
Exact Mass224.07
IUPAC Name2-(ethoxymethylsulfonyl)-3-methylbutanoic acid
SMILESCCOCS(=O)(=O)C(C(=O)O)C(C)C
InChIInChI=1S/C8H16O5S/c1-4-13-5-14(11,12)7(6(2)3)8(9)10/h6-7H,4-5H2,1-3H3,(H,9,10)
InChIKeyNLBNIMLSHFPNIO-UHFFFAOYSA-N
XLogP0.50
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.28
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfonyl]-3-methylbutanoic acid
CID 105354526
3-methyl-2-[2-oxo-2-(propylamino)ethyl]sulfonylbutanoic acid
CID 82182849
3-methyl-2-nonylsulfonylbutanoic acid
CID 82182851
2-(3-methoxy-3-oxopropyl)sulfonyl-3-methylbutanoic acid
CID 43617846
2-butan-2-ylsulfonyl-3-methylbutanoic acid
CID 43444428
3-methyl-2-(4-methylpentylsulfonyl)butanoic acid
CID 105354640
3-methyl-2-[2-oxo-2-(pentan-2-ylamino)ethyl]sulfonylbutanoic acid
CID 105354742
methyl 2-ethylsulfonyl-3-methylbutanoate
CID 117037776
3-methyl-2-phenacylsulfonylbutanoic acid
CID 82182844
2-(2-ethoxyethylamino)-3-methylbutanoic acid
CID 43468734
(2S)-2-amino-3-methylbutanoic acid;ethanol;ethoxyethane
CID 88656909
2-(2-ethoxyethylsulfonylamino)-3-methylbutanoic acid
CID 63245503

Frequently Asked Questions

What is the IUPAC name of 2-(ethoxymethylsulfonyl)-3-methylbutanoic acid?
The IUPAC name of 2-(ethoxymethylsulfonyl)-3-methylbutanoic acid (CID 105354713) is 2-(ethoxymethylsulfonyl)-3-methylbutanoic acid.
What is the SMILES notation for 2-(ethoxymethylsulfonyl)-3-methylbutanoic acid?
The canonical SMILES for 2-(ethoxymethylsulfonyl)-3-methylbutanoic acid is CCOCS(=O)(=O)C(C(=O)O)C(C)C.
What is the InChIKey of 2-(ethoxymethylsulfonyl)-3-methylbutanoic acid?
The InChIKey is NLBNIMLSHFPNIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O5S/c1-4-13-5-14(11,12)7(6(2)3)8(9)10/h6-7H,4-5H2,1-3H3,(H,9,10).
What are the key properties of 2-(ethoxymethylsulfonyl)-3-methylbutanoic acid?
2-(ethoxymethylsulfonyl)-3-methylbutanoic acid has a molecular weight of 224.28 g/mol, XLogP of 0.50, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethoxymethylsulfonyl)-3-methylbutanoic acid is sourced from PubChem (CID 105354713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).