2-(oxan-4-ylsulfonyl)propanoic acid

C8H14O5S — CID 62995860

IUPAC2-(oxan-4-ylsulfonyl)propanoic acid
SMILESCC(C(=O)O)S(=O)(=O)C1CCOCC1
InChIInChI=1S/C8H14O5S/c1-6(8(9)10)14(11,12)7-2-4-13-5-3-7/h6-7H,2-5H2,1H3,(H,9,10)
InChIKeyIZQIJVLDVMGBHY-UHFFFAOYSA-N
MW222.26 g/mol
LogP0.05
Rot. Bonds3

About 2-(oxan-4-ylsulfonyl)propanoic acid

2-(oxan-4-ylsulfonyl)propanoic acid (PubChem CID 62995860) has the molecular formula C8H14O5S and a molecular weight of 222.26 g/mol. Its IUPAC name is 2-(oxan-4-ylsulfonyl)propanoic acid.

Molecular Properties

Compound Name2-(oxan-4-ylsulfonyl)propanoic acid
PubChem CID62995860
Molecular FormulaC8H14O5S
Molecular Weight222.26 g/mol
Exact Mass222.06
IUPAC Name2-(oxan-4-ylsulfonyl)propanoic acid
SMILESCC(C(=O)O)S(=O)(=O)C1CCOCC1
InChIInChI=1S/C8H14O5S/c1-6(8(9)10)14(11,12)7-2-4-13-5-3-7/h6-7H,2-5H2,1H3,(H,9,10)
InChIKeyIZQIJVLDVMGBHY-UHFFFAOYSA-N
XLogP0.05
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.26
LogP ≤ 50.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(oxan-4-ylsulfonyl)propanoic acid?
The IUPAC name of 2-(oxan-4-ylsulfonyl)propanoic acid (CID 62995860) is 2-(oxan-4-ylsulfonyl)propanoic acid.
What is the SMILES notation for 2-(oxan-4-ylsulfonyl)propanoic acid?
The canonical SMILES for 2-(oxan-4-ylsulfonyl)propanoic acid is CC(C(=O)O)S(=O)(=O)C1CCOCC1.
What is the InChIKey of 2-(oxan-4-ylsulfonyl)propanoic acid?
The InChIKey is IZQIJVLDVMGBHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O5S/c1-6(8(9)10)14(11,12)7-2-4-13-5-3-7/h6-7H,2-5H2,1H3,(H,9,10).
What are the key properties of 2-(oxan-4-ylsulfonyl)propanoic acid?
2-(oxan-4-ylsulfonyl)propanoic acid has a molecular weight of 222.26 g/mol, XLogP of 0.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxan-4-ylsulfonyl)propanoic acid is sourced from PubChem (CID 62995860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).