3-[1-(2-methylsulfonylethylsulfonyl)piperidin-4-yl]oxypropanoic acid

C11H21NO7S2 — CID 63877196

IUPAC3-[1-(2-methylsulfonylethylsulfonyl)piperidin-4-yl]oxypropanoic acid
SMILESCS(=O)(=O)CCS(=O)(=O)N1CCC(OCCC(=O)O)CC1
InChIInChI=1S/C11H21NO7S2/c1-20(15,16)8-9-21(17,18)12-5-2-10(3-6-12)19-7-4-11(13)14/h10H,2-9H2,1H3,(H,13,14)
InChIKeyOLYRKWWRFYEWMK-UHFFFAOYSA-N
MW343.42 g/mol
LogP-0.68
Rot. Bonds8

About 3-[1-(2-methylsulfonylethylsulfonyl)piperidin-4-yl]oxypropanoic acid

3-[1-(2-methylsulfonylethylsulfonyl)piperidin-4-yl]oxypropanoic acid (PubChem CID 63877196) has the molecular formula C11H21NO7S2 and a molecular weight of 343.42 g/mol. Its IUPAC name is 3-[1-(2-methylsulfonylethylsulfonyl)piperidin-4-yl]oxypropanoic acid.

Molecular Properties

Compound Name3-[1-(2-methylsulfonylethylsulfonyl)piperidin-4-yl]oxypropanoic acid
PubChem CID63877196
Molecular FormulaC11H21NO7S2
Molecular Weight343.42 g/mol
Exact Mass343.08
IUPAC Name3-[1-(2-methylsulfonylethylsulfonyl)piperidin-4-yl]oxypropanoic acid
SMILESCS(=O)(=O)CCS(=O)(=O)N1CCC(OCCC(=O)O)CC1
InChIInChI=1S/C11H21NO7S2/c1-20(15,16)8-9-21(17,18)12-5-2-10(3-6-12)19-7-4-11(13)14/h10H,2-9H2,1H3,(H,13,14)
InChIKeyOLYRKWWRFYEWMK-UHFFFAOYSA-N
XLogP-0.68
TPSA118.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.42
LogP ≤ 5-0.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-methylsulfonylethylsulfonyl)piperidin-4-yl]oxypropanoic acid?
The IUPAC name of 3-[1-(2-methylsulfonylethylsulfonyl)piperidin-4-yl]oxypropanoic acid (CID 63877196) is 3-[1-(2-methylsulfonylethylsulfonyl)piperidin-4-yl]oxypropanoic acid.
What is the SMILES notation for 3-[1-(2-methylsulfonylethylsulfonyl)piperidin-4-yl]oxypropanoic acid?
The canonical SMILES for 3-[1-(2-methylsulfonylethylsulfonyl)piperidin-4-yl]oxypropanoic acid is CS(=O)(=O)CCS(=O)(=O)N1CCC(OCCC(=O)O)CC1.
What is the InChIKey of 3-[1-(2-methylsulfonylethylsulfonyl)piperidin-4-yl]oxypropanoic acid?
The InChIKey is OLYRKWWRFYEWMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO7S2/c1-20(15,16)8-9-21(17,18)12-5-2-10(3-6-12)19-7-4-11(13)14/h10H,2-9H2,1H3,(H,13,14).
What are the key properties of 3-[1-(2-methylsulfonylethylsulfonyl)piperidin-4-yl]oxypropanoic acid?
3-[1-(2-methylsulfonylethylsulfonyl)piperidin-4-yl]oxypropanoic acid has a molecular weight of 343.42 g/mol, XLogP of -0.68, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-methylsulfonylethylsulfonyl)piperidin-4-yl]oxypropanoic acid is sourced from PubChem (CID 63877196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).