4-methylsulfonylpiperidine-1,4-dicarboxylic acid

C8H13NO6S — CID 90423699

IUPAC4-methylsulfonylpiperidine-1,4-dicarboxylic acid
SMILESCS(=O)(=O)C1(C(=O)O)CCN(C(=O)O)CC1
InChIInChI=1S/C8H13NO6S/c1-16(14,15)8(6(10)11)2-4-9(5-3-8)7(12)13/h2-5H2,1H3,(H,10,11)(H,12,13)
InChIKeyVFIMKQUQEMBWIM-UHFFFAOYSA-N
MW251.26 g/mol
LogP-0.37
Rot. Bonds2

About 4-methylsulfonylpiperidine-1,4-dicarboxylic acid

4-methylsulfonylpiperidine-1,4-dicarboxylic acid (PubChem CID 90423699) has the molecular formula C8H13NO6S and a molecular weight of 251.26 g/mol. Its IUPAC name is 4-methylsulfonylpiperidine-1,4-dicarboxylic acid.

Molecular Properties

Compound Name4-methylsulfonylpiperidine-1,4-dicarboxylic acid
PubChem CID90423699
Molecular FormulaC8H13NO6S
Molecular Weight251.26 g/mol
Exact Mass251.05
IUPAC Name4-methylsulfonylpiperidine-1,4-dicarboxylic acid
SMILESCS(=O)(=O)C1(C(=O)O)CCN(C(=O)O)CC1
InChIInChI=1S/C8H13NO6S/c1-16(14,15)8(6(10)11)2-4-9(5-3-8)7(12)13/h2-5H2,1H3,(H,10,11)(H,12,13)
InChIKeyVFIMKQUQEMBWIM-UHFFFAOYSA-N
XLogP-0.37
TPSA111.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.26
LogP ≤ 5-0.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methylsulfonylpiperidine-1,4-dicarboxylic acid?
The IUPAC name of 4-methylsulfonylpiperidine-1,4-dicarboxylic acid (CID 90423699) is 4-methylsulfonylpiperidine-1,4-dicarboxylic acid.
What is the SMILES notation for 4-methylsulfonylpiperidine-1,4-dicarboxylic acid?
The canonical SMILES for 4-methylsulfonylpiperidine-1,4-dicarboxylic acid is CS(=O)(=O)C1(C(=O)O)CCN(C(=O)O)CC1.
What is the InChIKey of 4-methylsulfonylpiperidine-1,4-dicarboxylic acid?
The InChIKey is VFIMKQUQEMBWIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO6S/c1-16(14,15)8(6(10)11)2-4-9(5-3-8)7(12)13/h2-5H2,1H3,(H,10,11)(H,12,13).
What are the key properties of 4-methylsulfonylpiperidine-1,4-dicarboxylic acid?
4-methylsulfonylpiperidine-1,4-dicarboxylic acid has a molecular weight of 251.26 g/mol, XLogP of -0.37, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfonylpiperidine-1,4-dicarboxylic acid is sourced from PubChem (CID 90423699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).