2-(oxan-4-yloxymethyl)-3-propylsulfonylpropanoic acid

C12H22O6S — CID 22054042

IUPAC2-(oxan-4-yloxymethyl)-3-propylsulfonylpropanoic acid
SMILESCCCS(=O)(=O)CC(COC1CCOCC1)C(=O)O
InChIInChI=1S/C12H22O6S/c1-2-7-19(15,16)9-10(12(13)14)8-18-11-3-5-17-6-4-11/h10-11H,2-9H2,1H3,(H,13,14)
InChIKeyZNAKOSIHHNOQNX-UHFFFAOYSA-N
MW294.37 g/mol
LogP0.71
Rot. Bonds8

About 2-(oxan-4-yloxymethyl)-3-propylsulfonylpropanoic acid

2-(oxan-4-yloxymethyl)-3-propylsulfonylpropanoic acid (PubChem CID 22054042) has the molecular formula C12H22O6S and a molecular weight of 294.37 g/mol. Its IUPAC name is 2-(oxan-4-yloxymethyl)-3-propylsulfonylpropanoic acid.

Molecular Properties

Compound Name2-(oxan-4-yloxymethyl)-3-propylsulfonylpropanoic acid
PubChem CID22054042
Molecular FormulaC12H22O6S
Molecular Weight294.37 g/mol
Exact Mass294.11
IUPAC Name2-(oxan-4-yloxymethyl)-3-propylsulfonylpropanoic acid
SMILESCCCS(=O)(=O)CC(COC1CCOCC1)C(=O)O
InChIInChI=1S/C12H22O6S/c1-2-7-19(15,16)9-10(12(13)14)8-18-11-3-5-17-6-4-11/h10-11H,2-9H2,1H3,(H,13,14)
InChIKeyZNAKOSIHHNOQNX-UHFFFAOYSA-N
XLogP0.71
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.37
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(oxan-4-yloxymethyl)-3-propylsulfonylpropanoic acid?
The IUPAC name of 2-(oxan-4-yloxymethyl)-3-propylsulfonylpropanoic acid (CID 22054042) is 2-(oxan-4-yloxymethyl)-3-propylsulfonylpropanoic acid.
What is the SMILES notation for 2-(oxan-4-yloxymethyl)-3-propylsulfonylpropanoic acid?
The canonical SMILES for 2-(oxan-4-yloxymethyl)-3-propylsulfonylpropanoic acid is CCCS(=O)(=O)CC(COC1CCOCC1)C(=O)O.
What is the InChIKey of 2-(oxan-4-yloxymethyl)-3-propylsulfonylpropanoic acid?
The InChIKey is ZNAKOSIHHNOQNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O6S/c1-2-7-19(15,16)9-10(12(13)14)8-18-11-3-5-17-6-4-11/h10-11H,2-9H2,1H3,(H,13,14).
What are the key properties of 2-(oxan-4-yloxymethyl)-3-propylsulfonylpropanoic acid?
2-(oxan-4-yloxymethyl)-3-propylsulfonylpropanoic acid has a molecular weight of 294.37 g/mol, XLogP of 0.71, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxan-4-yloxymethyl)-3-propylsulfonylpropanoic acid is sourced from PubChem (CID 22054042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).