2-[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfonyl]-3-methylbutanoic acid

C12H24O7S — CID 105354526

IUPAC2-[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfonyl]-3-methylbutanoic acid
SMILESCOCCOCCOCCS(=O)(=O)C(C(=O)O)C(C)C
InChIInChI=1S/C12H24O7S/c1-10(2)11(12(13)14)20(15,16)9-8-19-7-6-18-5-4-17-3/h10-11H,4-9H2,1-3H3,(H,13,14)
InChIKeyYLTIJSBNTZJKAB-UHFFFAOYSA-N
MW312.38 g/mol
LogP0.19
Rot. Bonds12

About 2-[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfonyl]-3-methylbutanoic acid

2-[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfonyl]-3-methylbutanoic acid (PubChem CID 105354526) has the molecular formula C12H24O7S and a molecular weight of 312.38 g/mol. Its IUPAC name is 2-[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfonyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfonyl]-3-methylbutanoic acid
PubChem CID105354526
Molecular FormulaC12H24O7S
Molecular Weight312.38 g/mol
Exact Mass312.12
IUPAC Name2-[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfonyl]-3-methylbutanoic acid
SMILESCOCCOCCOCCS(=O)(=O)C(C(=O)O)C(C)C
InChIInChI=1S/C12H24O7S/c1-10(2)11(12(13)14)20(15,16)9-8-19-7-6-18-5-4-17-3/h10-11H,4-9H2,1-3H3,(H,13,14)
InChIKeyYLTIJSBNTZJKAB-UHFFFAOYSA-N
XLogP0.19
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.38
LogP ≤ 50.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(3-methoxy-3-oxopropyl)sulfonyl-3-methylbutanoic acid
CID 43617846
2-(ethoxymethylsulfonyl)-3-methylbutanoic acid
CID 105354713
3-methyl-2-(4-methylpentylsulfonyl)butanoic acid
CID 105354640
(2S)-3-[2-(2-methoxyethoxy)ethoxy]-2-methylpropanoic acid
CID 87267502
2-(2-methoxyethoxy)ethanesulfonic acid;prop-1-ene
CID 157374719
2-(2-methoxyethylsulfonyl)butanoic acid
CID 43808940
2-hydroxypropanoic acid;2-[2-(2-methoxyethoxy)ethoxy]ethanol
CID 86606251
(2S)-2-[3-(2-methoxyethoxy)propanoylamino]-3-methylbutanoic acid
CID 119360709
3-methyl-2-(2-phenylethylsulfonyl)butanoic acid
CID 105354653
3-amino-2-(2-methoxyethylsulfonyl)propanoic acid
CID 64695883
lithium bis(1-methoxy-2-(2-methoxyethoxy)ethane)
CID 5257331
2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl hydrogen carbonate
CID 87539702

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfonyl]-3-methylbutanoic acid?
The IUPAC name of 2-[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfonyl]-3-methylbutanoic acid (CID 105354526) is 2-[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfonyl]-3-methylbutanoic acid.
What is the SMILES notation for 2-[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfonyl]-3-methylbutanoic acid?
The canonical SMILES for 2-[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfonyl]-3-methylbutanoic acid is COCCOCCOCCS(=O)(=O)C(C(=O)O)C(C)C.
What is the InChIKey of 2-[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfonyl]-3-methylbutanoic acid?
The InChIKey is YLTIJSBNTZJKAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O7S/c1-10(2)11(12(13)14)20(15,16)9-8-19-7-6-18-5-4-17-3/h10-11H,4-9H2,1-3H3,(H,13,14).
What are the key properties of 2-[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfonyl]-3-methylbutanoic acid?
2-[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfonyl]-3-methylbutanoic acid has a molecular weight of 312.38 g/mol, XLogP of 0.19, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfonyl]-3-methylbutanoic acid is sourced from PubChem (CID 105354526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).