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

C10H18O6S — CID 22179902

IUPAC2-(methylsulfonylmethyl)-3-(oxan-4-yloxy)propanoic acid
SMILESCS(=O)(=O)CC(COC1CCOCC1)C(=O)O
InChIInChI=1S/C10H18O6S/c1-17(13,14)7-8(10(11)12)6-16-9-2-4-15-5-3-9/h8-9H,2-7H2,1H3,(H,11,12)
InChIKeyUXNTXEZCRYNBMM-UHFFFAOYSA-N
MW266.31 g/mol
LogP-0.07
Rot. Bonds6

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

2-(methylsulfonylmethyl)-3-(oxan-4-yloxy)propanoic acid (PubChem CID 22179902) has the molecular formula C10H18O6S and a molecular weight of 266.31 g/mol. Its IUPAC name is 2-(methylsulfonylmethyl)-3-(oxan-4-yloxy)propanoic acid.

Molecular Properties

Compound Name2-(methylsulfonylmethyl)-3-(oxan-4-yloxy)propanoic acid
PubChem CID22179902
Molecular FormulaC10H18O6S
Molecular Weight266.31 g/mol
Exact Mass266.08
IUPAC Name2-(methylsulfonylmethyl)-3-(oxan-4-yloxy)propanoic acid
SMILESCS(=O)(=O)CC(COC1CCOCC1)C(=O)O
InChIInChI=1S/C10H18O6S/c1-17(13,14)7-8(10(11)12)6-16-9-2-4-15-5-3-9/h8-9H,2-7H2,1H3,(H,11,12)
InChIKeyUXNTXEZCRYNBMM-UHFFFAOYSA-N
XLogP-0.07
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.31
LogP ≤ 5-0.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(methylsulfonylmethyl)-3-(oxan-4-yloxy)propanoic acid?
The IUPAC name of 2-(methylsulfonylmethyl)-3-(oxan-4-yloxy)propanoic acid (CID 22179902) is 2-(methylsulfonylmethyl)-3-(oxan-4-yloxy)propanoic acid.
What is the SMILES notation for 2-(methylsulfonylmethyl)-3-(oxan-4-yloxy)propanoic acid?
The canonical SMILES for 2-(methylsulfonylmethyl)-3-(oxan-4-yloxy)propanoic acid is CS(=O)(=O)CC(COC1CCOCC1)C(=O)O.
What is the InChIKey of 2-(methylsulfonylmethyl)-3-(oxan-4-yloxy)propanoic acid?
The InChIKey is UXNTXEZCRYNBMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O6S/c1-17(13,14)7-8(10(11)12)6-16-9-2-4-15-5-3-9/h8-9H,2-7H2,1H3,(H,11,12).
What are the key properties of 2-(methylsulfonylmethyl)-3-(oxan-4-yloxy)propanoic acid?
2-(methylsulfonylmethyl)-3-(oxan-4-yloxy)propanoic acid has a molecular weight of 266.31 g/mol, XLogP of -0.07, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylsulfonylmethyl)-3-(oxan-4-yloxy)propanoic acid is sourced from PubChem (CID 22179902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).