2-(piperidine-4-carbonyloxy)ethanesulfonic acid

C8H15NO5S — CID 129061942

IUPAC2-(piperidine-4-carbonyloxy)ethanesulfonic acid
SMILESO=C(OCCS(=O)(=O)O)C1CCNCC1
InChIInChI=1S/C8H15NO5S/c10-8(7-1-3-9-4-2-7)14-5-6-15(11,12)13/h7,9H,1-6H2,(H,11,12,13)
InChIKeyPGRLRUWLMCDCEY-UHFFFAOYSA-N
MW237.28 g/mol
LogP-0.58
Rot. Bonds4

About 2-(piperidine-4-carbonyloxy)ethanesulfonic acid

2-(piperidine-4-carbonyloxy)ethanesulfonic acid (PubChem CID 129061942) has the molecular formula C8H15NO5S and a molecular weight of 237.28 g/mol. Its IUPAC name is 2-(piperidine-4-carbonyloxy)ethanesulfonic acid.

Molecular Properties

Compound Name2-(piperidine-4-carbonyloxy)ethanesulfonic acid
PubChem CID129061942
Molecular FormulaC8H15NO5S
Molecular Weight237.28 g/mol
Exact Mass237.07
IUPAC Name2-(piperidine-4-carbonyloxy)ethanesulfonic acid
SMILESO=C(OCCS(=O)(=O)O)C1CCNCC1
InChIInChI=1S/C8H15NO5S/c10-8(7-1-3-9-4-2-7)14-5-6-15(11,12)13/h7,9H,1-6H2,(H,11,12,13)
InChIKeyPGRLRUWLMCDCEY-UHFFFAOYSA-N
XLogP-0.58
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.28
LogP ≤ 5-0.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-(piperidine-4-carbonyloxy)ethanesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,1-Difluoro-2-(piperidine-4-carbonyloxy)ethanesulfonic acid
CID 89771802
1,1,3,3,3-Pentafluoro-2-(piperidine-4-carbonyloxy)propane-1-sulfonic acid
CID 89771803
1,1-Difluoro-2-oxo-2-(piperidin-4-ylmethoxy)ethanesulfonic acid
CID 89985397
3,3,3-Trifluoro-2-(piperidine-4-carbonyloxy)propane-1-sulfonic acid
CID 129061706
3,3,3-Trifluoro-2-(piperidine-4-carbonyloxy)-2-(trifluoromethyl)propane-1-sulfonic acid
CID 134384322
1,1-Difluoro-2-(piperidine-4-carbonyloxy)ethanesulfonate
CID 155610372
1,1-Difluoro-2-(piperidine-4-carbonyloxy)propane-1-sulfonic acid
CID 159512587
Ethyl 1-propan-2-ylsulfonylpiperidine-4-carboxylate
CID 21334237
Ethyl 4-methanesulfonylpiperidine-4-carboxylate hydrochloride
CID 66977146
Ethyl 4-methanesulfonylpiperidine-4-carboxylate
CID 66977147
2-(1-Methylpiperidine-4-carbonyl)oxyethanesulfonic acid
CID 129061841
Ethyl 2-sulfonylpiperidine-4-carboxylate
CID 152197984

Frequently Asked Questions

What is the IUPAC name of 2-(piperidine-4-carbonyloxy)ethanesulfonic acid?
The IUPAC name of 2-(piperidine-4-carbonyloxy)ethanesulfonic acid (CID 129061942) is 2-(piperidine-4-carbonyloxy)ethanesulfonic acid.
What is the SMILES notation for 2-(piperidine-4-carbonyloxy)ethanesulfonic acid?
The canonical SMILES for 2-(piperidine-4-carbonyloxy)ethanesulfonic acid is O=C(OCCS(=O)(=O)O)C1CCNCC1.
What is the InChIKey of 2-(piperidine-4-carbonyloxy)ethanesulfonic acid?
The InChIKey is PGRLRUWLMCDCEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO5S/c10-8(7-1-3-9-4-2-7)14-5-6-15(11,12)13/h7,9H,1-6H2,(H,11,12,13).
What are the key properties of 2-(piperidine-4-carbonyloxy)ethanesulfonic acid?
2-(piperidine-4-carbonyloxy)ethanesulfonic acid has a molecular weight of 237.28 g/mol, XLogP of -0.58, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(piperidine-4-carbonyloxy)ethanesulfonic acid is sourced from PubChem (CID 129061942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).