2-piperidin-1-ylethyl ethanesulfonate

C9H19NO3S — CID 18673395

IUPAC2-piperidin-1-ylethyl ethanesulfonate
SMILESCCS(=O)(=O)OCCN1CCCCC1
InChIInChI=1S/C9H19NO3S/c1-2-14(11,12)13-9-8-10-6-4-3-5-7-10/h2-9H2,1H3
InChIKeyCCMJYSAVTLNIQQ-UHFFFAOYSA-N
MW221.32 g/mol
LogP0.84
Rot. Bonds5

About 2-piperidin-1-ylethyl ethanesulfonate

2-piperidin-1-ylethyl ethanesulfonate (PubChem CID 18673395) has the molecular formula C9H19NO3S and a molecular weight of 221.32 g/mol. Its IUPAC name is 2-piperidin-1-ylethyl ethanesulfonate.

Molecular Properties

Compound Name2-piperidin-1-ylethyl ethanesulfonate
PubChem CID18673395
Molecular FormulaC9H19NO3S
Molecular Weight221.32 g/mol
Exact Mass221.11
IUPAC Name2-piperidin-1-ylethyl ethanesulfonate
SMILESCCS(=O)(=O)OCCN1CCCCC1
InChIInChI=1S/C9H19NO3S/c1-2-14(11,12)13-9-8-10-6-4-3-5-7-10/h2-9H2,1H3
InChIKeyCCMJYSAVTLNIQQ-UHFFFAOYSA-N
XLogP0.84
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.32
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

piperidinium, 1-methyl-1-(3-sulfopropyl)-, inner salt
CID 10130697
Methanesulfonic Acid 3-piperidin-1-yl-propyl ester
CID 54537902
1-(1-Methoxypropan-2-ylsulfonyl)piperidine
CID 132282815
2-(1-Methylpiperidin-1-ium-1-yl)ethyl 2,2,2-trifluoroethanesulfonate
CID 137445670
2-(3-Fluoropiperidin-1-yl)ethyl methanesulfonate
CID 147354686
2-[(3S)-3-fluoropiperidin-1-yl]ethyl methanesulfonate
CID 156310210
1-(2-Methoxyethyl)piperidine-4-sulfonyl fluoride
CID 166746756
2-Piperidin-1-ylethyl 2,2,2-trifluoroethanesulfonate
CID 11832618
N-Methyl-N-(3-sulfopropyl)morpholinium, Inner Salt
CID 4114056
Propan-2-yl 2-piperidin-1-ylethanesulfonate
CID 12260011
2-(1-Methylpiperidin-1-ium-1-yl)ethanesulfonate
CID 12260033
5-Morpholin-4-ylpentane-1-sulfonic acid
CID 18415280

Frequently Asked Questions

What is the IUPAC name of 2-piperidin-1-ylethyl ethanesulfonate?
The IUPAC name of 2-piperidin-1-ylethyl ethanesulfonate (CID 18673395) is 2-piperidin-1-ylethyl ethanesulfonate.
What is the SMILES notation for 2-piperidin-1-ylethyl ethanesulfonate?
The canonical SMILES for 2-piperidin-1-ylethyl ethanesulfonate is CCS(=O)(=O)OCCN1CCCCC1.
What is the InChIKey of 2-piperidin-1-ylethyl ethanesulfonate?
The InChIKey is CCMJYSAVTLNIQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO3S/c1-2-14(11,12)13-9-8-10-6-4-3-5-7-10/h2-9H2,1H3.
What are the key properties of 2-piperidin-1-ylethyl ethanesulfonate?
2-piperidin-1-ylethyl ethanesulfonate has a molecular weight of 221.32 g/mol, XLogP of 0.84, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-piperidin-1-ylethyl ethanesulfonate is sourced from PubChem (CID 18673395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).