3-sulfonylpiperidine-2-carboxylic acid

C6H9NO4S — CID 18613579

IUPAC3-sulfonylpiperidine-2-carboxylic acid
SMILESO=C(O)C1NCCCC1=S(=O)=O
InChIInChI=1S/C6H9NO4S/c8-6(9)5-4(12(10)11)2-1-3-7-5/h5,7H,1-3H2,(H,8,9)
InChIKeyNUXKERVATVYYRE-UHFFFAOYSA-N
MW191.21 g/mol
LogP-1.13
Rot. Bonds1

About 3-sulfonylpiperidine-2-carboxylic acid

3-sulfonylpiperidine-2-carboxylic acid (PubChem CID 18613579) has the molecular formula C6H9NO4S and a molecular weight of 191.21 g/mol. Its IUPAC name is 3-sulfonylpiperidine-2-carboxylic acid.

Molecular Properties

Compound Name3-sulfonylpiperidine-2-carboxylic acid
PubChem CID18613579
Molecular FormulaC6H9NO4S
Molecular Weight191.21 g/mol
Exact Mass191.03
IUPAC Name3-sulfonylpiperidine-2-carboxylic acid
SMILESO=C(O)C1NCCCC1=S(=O)=O
InChIInChI=1S/C6H9NO4S/c8-6(9)5-4(12(10)11)2-1-3-7-5/h5,7H,1-3H2,(H,8,9)
InChIKeyNUXKERVATVYYRE-UHFFFAOYSA-N
XLogP-1.13
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.21
LogP ≤ 5-1.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-sulfonylpiperidine-2-carboxylic acid?
The IUPAC name of 3-sulfonylpiperidine-2-carboxylic acid (CID 18613579) is 3-sulfonylpiperidine-2-carboxylic acid.
What is the SMILES notation for 3-sulfonylpiperidine-2-carboxylic acid?
The canonical SMILES for 3-sulfonylpiperidine-2-carboxylic acid is O=C(O)C1NCCCC1=S(=O)=O.
What is the InChIKey of 3-sulfonylpiperidine-2-carboxylic acid?
The InChIKey is NUXKERVATVYYRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO4S/c8-6(9)5-4(12(10)11)2-1-3-7-5/h5,7H,1-3H2,(H,8,9).
What are the key properties of 3-sulfonylpiperidine-2-carboxylic acid?
3-sulfonylpiperidine-2-carboxylic acid has a molecular weight of 191.21 g/mol, XLogP of -1.13, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-sulfonylpiperidine-2-carboxylic acid is sourced from PubChem (CID 18613579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).