3-(3-methylsulfonylpropyl)-4-oxooxane-3-carboxylic acid

C10H16O6S — CID 106469888

IUPAC3-(3-methylsulfonylpropyl)-4-oxooxane-3-carboxylic acid
SMILESCS(=O)(=O)CCCC1(C(=O)O)COCCC1=O
InChIInChI=1S/C10H16O6S/c1-17(14,15)6-2-4-10(9(12)13)7-16-5-3-8(10)11/h2-7H2,1H3,(H,12,13)
InChIKeyWQQIWZITADDSKD-UHFFFAOYSA-N
MW264.30 g/mol
LogP-0.13
Rot. Bonds5

About 3-(3-methylsulfonylpropyl)-4-oxooxane-3-carboxylic acid

3-(3-methylsulfonylpropyl)-4-oxooxane-3-carboxylic acid (PubChem CID 106469888) has the molecular formula C10H16O6S and a molecular weight of 264.30 g/mol. Its IUPAC name is 3-(3-methylsulfonylpropyl)-4-oxooxane-3-carboxylic acid.

Molecular Properties

Compound Name3-(3-methylsulfonylpropyl)-4-oxooxane-3-carboxylic acid
PubChem CID106469888
Molecular FormulaC10H16O6S
Molecular Weight264.30 g/mol
Exact Mass264.07
IUPAC Name3-(3-methylsulfonylpropyl)-4-oxooxane-3-carboxylic acid
SMILESCS(=O)(=O)CCCC1(C(=O)O)COCCC1=O
InChIInChI=1S/C10H16O6S/c1-17(14,15)6-2-4-10(9(12)13)7-16-5-3-8(10)11/h2-7H2,1H3,(H,12,13)
InChIKeyWQQIWZITADDSKD-UHFFFAOYSA-N
XLogP-0.13
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.30
LogP ≤ 5-0.13
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

3-(1,1-Dioxothiolan-3-yl)oxane-3-carboxylic acid
CID 63013988
3-(2-Methylsulfonylethyl)oxane-3-carboxylic acid
CID 63015413
2-(1,1-Dioxothiolan-3-yl)-2-ethoxycarbonyl-5-hydroxypentanoic acid
CID 103973444
2-(1,1-Dioxothiolan-3-yl)-2-ethoxycarbonyl-5-methoxypentanoic acid
CID 103973454
2-Ethoxycarbonyl-2-(2-methylsulfonylethyl)pentanoic acid
CID 103974070
2-Ethoxycarbonyl-5-ethylsulfonyl-2-propylpentanoic acid
CID 103974196
2-Ethoxycarbonyl-2-ethyl-5-methylsulfonylpentanoic acid
CID 103974464
3-(3-Methylsulfanylpropyl)oxane-3-carboxylic acid
CID 105793525
3-(2-Propan-2-ylsulfonylethyl)oxane-3-carboxylic acid
CID 105793536
3-(3-Ethylsulfanylpropyl)oxane-3-carboxylic acid
CID 105793611
3-(2-Propylsulfonylethyl)oxane-3-carboxylic acid
CID 105793636
Ethyl 3-(2-methylsulfanylethyl)-4-oxooxane-3-carboxylate
CID 106469686

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylsulfonylpropyl)-4-oxooxane-3-carboxylic acid?
The IUPAC name of 3-(3-methylsulfonylpropyl)-4-oxooxane-3-carboxylic acid (CID 106469888) is 3-(3-methylsulfonylpropyl)-4-oxooxane-3-carboxylic acid.
What is the SMILES notation for 3-(3-methylsulfonylpropyl)-4-oxooxane-3-carboxylic acid?
The canonical SMILES for 3-(3-methylsulfonylpropyl)-4-oxooxane-3-carboxylic acid is CS(=O)(=O)CCCC1(C(=O)O)COCCC1=O.
What is the InChIKey of 3-(3-methylsulfonylpropyl)-4-oxooxane-3-carboxylic acid?
The InChIKey is WQQIWZITADDSKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O6S/c1-17(14,15)6-2-4-10(9(12)13)7-16-5-3-8(10)11/h2-7H2,1H3,(H,12,13).
What are the key properties of 3-(3-methylsulfonylpropyl)-4-oxooxane-3-carboxylic acid?
3-(3-methylsulfonylpropyl)-4-oxooxane-3-carboxylic acid has a molecular weight of 264.30 g/mol, XLogP of -0.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylsulfonylpropyl)-4-oxooxane-3-carboxylic acid is sourced from PubChem (CID 106469888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).