2-(ethylsulfonylmethyl)-3-(oxan-4-yloxy)propanoic acid

C11H20O6S — CID 22054037

IUPAC2-(ethylsulfonylmethyl)-3-(oxan-4-yloxy)propanoic acid
SMILESCCS(=O)(=O)CC(COC1CCOCC1)C(=O)O
InChIInChI=1S/C11H20O6S/c1-2-18(14,15)8-9(11(12)13)7-17-10-3-5-16-6-4-10/h9-10H,2-8H2,1H3,(H,12,13)
InChIKeyQYYRNYUNOJTARG-UHFFFAOYSA-N
MW280.34 g/mol
LogP0.32
Rot. Bonds7

About 2-(ethylsulfonylmethyl)-3-(oxan-4-yloxy)propanoic acid

2-(ethylsulfonylmethyl)-3-(oxan-4-yloxy)propanoic acid (PubChem CID 22054037) has the molecular formula C11H20O6S and a molecular weight of 280.34 g/mol. Its IUPAC name is 2-(ethylsulfonylmethyl)-3-(oxan-4-yloxy)propanoic acid.

Molecular Properties

Compound Name2-(ethylsulfonylmethyl)-3-(oxan-4-yloxy)propanoic acid
PubChem CID22054037
Molecular FormulaC11H20O6S
Molecular Weight280.34 g/mol
Exact Mass280.10
IUPAC Name2-(ethylsulfonylmethyl)-3-(oxan-4-yloxy)propanoic acid
SMILESCCS(=O)(=O)CC(COC1CCOCC1)C(=O)O
InChIInChI=1S/C11H20O6S/c1-2-18(14,15)8-9(11(12)13)7-17-10-3-5-16-6-4-10/h9-10H,2-8H2,1H3,(H,12,13)
InChIKeyQYYRNYUNOJTARG-UHFFFAOYSA-N
XLogP0.32
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.34
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(ethylsulfonylmethyl)-3-(oxan-4-yloxy)propanoic acid?
The IUPAC name of 2-(ethylsulfonylmethyl)-3-(oxan-4-yloxy)propanoic acid (CID 22054037) is 2-(ethylsulfonylmethyl)-3-(oxan-4-yloxy)propanoic acid.
What is the SMILES notation for 2-(ethylsulfonylmethyl)-3-(oxan-4-yloxy)propanoic acid?
The canonical SMILES for 2-(ethylsulfonylmethyl)-3-(oxan-4-yloxy)propanoic acid is CCS(=O)(=O)CC(COC1CCOCC1)C(=O)O.
What is the InChIKey of 2-(ethylsulfonylmethyl)-3-(oxan-4-yloxy)propanoic acid?
The InChIKey is QYYRNYUNOJTARG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O6S/c1-2-18(14,15)8-9(11(12)13)7-17-10-3-5-16-6-4-10/h9-10H,2-8H2,1H3,(H,12,13).
What are the key properties of 2-(ethylsulfonylmethyl)-3-(oxan-4-yloxy)propanoic acid?
2-(ethylsulfonylmethyl)-3-(oxan-4-yloxy)propanoic acid has a molecular weight of 280.34 g/mol, XLogP of 0.32, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethylsulfonylmethyl)-3-(oxan-4-yloxy)propanoic acid is sourced from PubChem (CID 22054037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).