3-(2-methylsulfonylethyl)-4-oxooxane-3-carboxylic acid

C9H14O6S — CID 106469968

IUPAC3-(2-methylsulfonylethyl)-4-oxooxane-3-carboxylic acid
SMILESCS(=O)(=O)CCC1(C(=O)O)COCCC1=O
InChIInChI=1S/C9H14O6S/c1-16(13,14)5-3-9(8(11)12)6-15-4-2-7(9)10/h2-6H2,1H3,(H,11,12)
InChIKeyFFTHILAOGVGEKK-UHFFFAOYSA-N
MW250.27 g/mol
LogP-0.52
Rot. Bonds4

About 3-(2-methylsulfonylethyl)-4-oxooxane-3-carboxylic acid

3-(2-methylsulfonylethyl)-4-oxooxane-3-carboxylic acid (PubChem CID 106469968) has the molecular formula C9H14O6S and a molecular weight of 250.27 g/mol. Its IUPAC name is 3-(2-methylsulfonylethyl)-4-oxooxane-3-carboxylic acid.

Molecular Properties

Compound Name3-(2-methylsulfonylethyl)-4-oxooxane-3-carboxylic acid
PubChem CID106469968
Molecular FormulaC9H14O6S
Molecular Weight250.27 g/mol
Exact Mass250.05
IUPAC Name3-(2-methylsulfonylethyl)-4-oxooxane-3-carboxylic acid
SMILESCS(=O)(=O)CCC1(C(=O)O)COCCC1=O
InChIInChI=1S/C9H14O6S/c1-16(13,14)5-3-9(8(11)12)6-15-4-2-7(9)10/h2-6H2,1H3,(H,11,12)
InChIKeyFFTHILAOGVGEKK-UHFFFAOYSA-N
XLogP-0.52
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.27
LogP ≤ 5-0.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

4-Oxo-3-[2-(trifluoromethylsulfanyl)ethyl]oxane-3-carboxylic acid
CID 106469934
3-(2-Methylsulfonylethyl)oxane-3-carboxylic acid
CID 63015413
Ethyl 2-(3-hydroxy-1,1-dioxothian-3-yl)-2-methylpropanoate
CID 63923669
2-Ethoxycarbonyl-2-(2-methylsulfonylethyl)pentanoic acid
CID 103974070
2-Ethoxycarbonyl-2-ethyl-5-methylsulfonylpentanoic acid
CID 103974464
2-Ethoxycarbonyl-2-ethyl-5-ethylsulfonylpentanoic acid
CID 103974519
3-(2-Propan-2-ylsulfonylethyl)oxane-3-carboxylic acid
CID 105793536
3-(2-Propylsulfonylethyl)oxane-3-carboxylic acid
CID 105793636
Ethyl 3-(2-methylsulfanylethyl)-4-oxooxane-3-carboxylate
CID 106469686
Ethyl 3-(3-ethylsulfonylpropyl)-4-oxooxane-3-carboxylate
CID 106469785
Ethyl 3-(2-ethylsulfanylethyl)-4-oxooxane-3-carboxylate
CID 106469835
3-(3-Methylsulfonylpropyl)-4-oxooxane-3-carboxylic acid
CID 106469888

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylsulfonylethyl)-4-oxooxane-3-carboxylic acid?
The IUPAC name of 3-(2-methylsulfonylethyl)-4-oxooxane-3-carboxylic acid (CID 106469968) is 3-(2-methylsulfonylethyl)-4-oxooxane-3-carboxylic acid.
What is the SMILES notation for 3-(2-methylsulfonylethyl)-4-oxooxane-3-carboxylic acid?
The canonical SMILES for 3-(2-methylsulfonylethyl)-4-oxooxane-3-carboxylic acid is CS(=O)(=O)CCC1(C(=O)O)COCCC1=O.
What is the InChIKey of 3-(2-methylsulfonylethyl)-4-oxooxane-3-carboxylic acid?
The InChIKey is FFTHILAOGVGEKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O6S/c1-16(13,14)5-3-9(8(11)12)6-15-4-2-7(9)10/h2-6H2,1H3,(H,11,12).
What are the key properties of 3-(2-methylsulfonylethyl)-4-oxooxane-3-carboxylic acid?
3-(2-methylsulfonylethyl)-4-oxooxane-3-carboxylic acid has a molecular weight of 250.27 g/mol, XLogP of -0.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylsulfonylethyl)-4-oxooxane-3-carboxylic acid is sourced from PubChem (CID 106469968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).