3-(2-methylsulfonylethyl)oxane-3-carboxylic acid

C9H16O5S — CID 63015413

IUPAC3-(2-methylsulfonylethyl)oxane-3-carboxylic acid
SMILESCS(=O)(=O)CCC1(C(=O)O)CCCOC1
InChIInChI=1S/C9H16O5S/c1-15(12,13)6-4-9(8(10)11)3-2-5-14-7-9/h2-7H2,1H3,(H,10,11)
InChIKeyYLEJYFVNSUGITA-UHFFFAOYSA-N
MW236.29 g/mol
LogP0.30
Rot. Bonds4

About 3-(2-methylsulfonylethyl)oxane-3-carboxylic acid

3-(2-methylsulfonylethyl)oxane-3-carboxylic acid (PubChem CID 63015413) has the molecular formula C9H16O5S and a molecular weight of 236.29 g/mol. Its IUPAC name is 3-(2-methylsulfonylethyl)oxane-3-carboxylic acid.

Molecular Properties

Compound Name3-(2-methylsulfonylethyl)oxane-3-carboxylic acid
PubChem CID63015413
Molecular FormulaC9H16O5S
Molecular Weight236.29 g/mol
Exact Mass236.07
IUPAC Name3-(2-methylsulfonylethyl)oxane-3-carboxylic acid
SMILESCS(=O)(=O)CCC1(C(=O)O)CCCOC1
InChIInChI=1S/C9H16O5S/c1-15(12,13)6-4-9(8(10)11)3-2-5-14-7-9/h2-7H2,1H3,(H,10,11)
InChIKeyYLEJYFVNSUGITA-UHFFFAOYSA-N
XLogP0.30
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Methyl 3-[1-[hydroxy(methylsulfonyl)methyl]cyclopropyl]propanoate
CID 70834415
Ethyl 2-(4-hydroxy-1,1-dioxothian-4-yl)-2-methylpropanoate
CID 62399015
3-(1,1-Dioxothiolan-3-yl)oxane-3-carboxylic acid
CID 63013988
3-(3-Methylsulfonylpropyl)oxolane-3-carboxylic acid
CID 63192108
4-(3-Methanesulfonylpropyl)oxane-4-carboxylicacid
CID 63192109
Ethyl 2-(3-hydroxy-1,1-dioxothian-3-yl)acetate
CID 63923079
Ethyl 2-(3-hydroxy-1,1-dioxothian-3-yl)-2-methylpropanoate
CID 63923669
3-(3-Ethylsulfonylpropyl)oxolane-3-carboxylic acid
CID 65097735
4-(3-Ethylsulfonylpropyl)oxane-4-carboxylic acid
CID 65097736
3-(3-Methoxypropyl)-1,1-dioxothiolane-3-carboxylic acid
CID 78991839
cis-(1S,3S)-1-(methoxymethyl)-3-methylsulfonylcyclopentane-1-carboxylic acid
CID 99997641
trans-(1R,3S)-1-(methoxymethyl)-3-methylsulfonylcyclopentane-1-carboxylic acid
CID 99997644

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylsulfonylethyl)oxane-3-carboxylic acid?
The IUPAC name of 3-(2-methylsulfonylethyl)oxane-3-carboxylic acid (CID 63015413) is 3-(2-methylsulfonylethyl)oxane-3-carboxylic acid.
What is the SMILES notation for 3-(2-methylsulfonylethyl)oxane-3-carboxylic acid?
The canonical SMILES for 3-(2-methylsulfonylethyl)oxane-3-carboxylic acid is CS(=O)(=O)CCC1(C(=O)O)CCCOC1.
What is the InChIKey of 3-(2-methylsulfonylethyl)oxane-3-carboxylic acid?
The InChIKey is YLEJYFVNSUGITA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O5S/c1-15(12,13)6-4-9(8(10)11)3-2-5-14-7-9/h2-7H2,1H3,(H,10,11).
What are the key properties of 3-(2-methylsulfonylethyl)oxane-3-carboxylic acid?
3-(2-methylsulfonylethyl)oxane-3-carboxylic acid has a molecular weight of 236.29 g/mol, XLogP of 0.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylsulfonylethyl)oxane-3-carboxylic acid is sourced from PubChem (CID 63015413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).