3-(oxolan-3-ylmethylsulfonyl)propanoic acid

C8H14O5S — CID 61313025

IUPAC3-(oxolan-3-ylmethylsulfonyl)propanoic acid
SMILESO=C(O)CCS(=O)(=O)CC1CCOC1
InChIInChI=1S/C8H14O5S/c9-8(10)2-4-14(11,12)6-7-1-3-13-5-7/h7H,1-6H2,(H,9,10)
InChIKeyUKHINXNFPBYHNF-UHFFFAOYSA-N
MW222.26 g/mol
LogP-0.09
Rot. Bonds5

About 3-(oxolan-3-ylmethylsulfonyl)propanoic acid

3-(oxolan-3-ylmethylsulfonyl)propanoic acid (PubChem CID 61313025) has the molecular formula C8H14O5S and a molecular weight of 222.26 g/mol. Its IUPAC name is 3-(oxolan-3-ylmethylsulfonyl)propanoic acid.

Molecular Properties

Compound Name3-(oxolan-3-ylmethylsulfonyl)propanoic acid
PubChem CID61313025
Molecular FormulaC8H14O5S
Molecular Weight222.26 g/mol
Exact Mass222.06
IUPAC Name3-(oxolan-3-ylmethylsulfonyl)propanoic acid
SMILESO=C(O)CCS(=O)(=O)CC1CCOC1
InChIInChI=1S/C8H14O5S/c9-8(10)2-4-14(11,12)6-7-1-3-13-5-7/h7H,1-6H2,(H,9,10)
InChIKeyUKHINXNFPBYHNF-UHFFFAOYSA-N
XLogP-0.09
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.26
LogP ≤ 5-0.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(oxolan-3-ylmethylsulfonyl)propanoic acid?
The IUPAC name of 3-(oxolan-3-ylmethylsulfonyl)propanoic acid (CID 61313025) is 3-(oxolan-3-ylmethylsulfonyl)propanoic acid.
What is the SMILES notation for 3-(oxolan-3-ylmethylsulfonyl)propanoic acid?
The canonical SMILES for 3-(oxolan-3-ylmethylsulfonyl)propanoic acid is O=C(O)CCS(=O)(=O)CC1CCOC1.
What is the InChIKey of 3-(oxolan-3-ylmethylsulfonyl)propanoic acid?
The InChIKey is UKHINXNFPBYHNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O5S/c9-8(10)2-4-14(11,12)6-7-1-3-13-5-7/h7H,1-6H2,(H,9,10).
What are the key properties of 3-(oxolan-3-ylmethylsulfonyl)propanoic acid?
3-(oxolan-3-ylmethylsulfonyl)propanoic acid has a molecular weight of 222.26 g/mol, XLogP of -0.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxolan-3-ylmethylsulfonyl)propanoic acid is sourced from PubChem (CID 61313025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).