2-hydroxy-2-(1-methylpiperidin-4-yl)ethanesulfonic acid

C8H17NO4S — CID 115034054

IUPAC2-hydroxy-2-(1-methylpiperidin-4-yl)ethanesulfonic acid
SMILESCN1CCC(C(O)CS(=O)(=O)O)CC1
InChIInChI=1S/C8H17NO4S/c1-9-4-2-7(3-5-9)8(10)6-14(11,12)13/h7-8,10H,2-6H2,1H3,(H,11,12,13)
InChIKeyMBHYVGNNVAPWMT-UHFFFAOYSA-N
MW223.29 g/mol
LogP-0.42
Rot. Bonds3

About 2-hydroxy-2-(1-methylpiperidin-4-yl)ethanesulfonic acid

2-hydroxy-2-(1-methylpiperidin-4-yl)ethanesulfonic acid (PubChem CID 115034054) has the molecular formula C8H17NO4S and a molecular weight of 223.29 g/mol. Its IUPAC name is 2-hydroxy-2-(1-methylpiperidin-4-yl)ethanesulfonic acid.

Molecular Properties

Compound Name2-hydroxy-2-(1-methylpiperidin-4-yl)ethanesulfonic acid
PubChem CID115034054
Molecular FormulaC8H17NO4S
Molecular Weight223.29 g/mol
Exact Mass223.09
IUPAC Name2-hydroxy-2-(1-methylpiperidin-4-yl)ethanesulfonic acid
SMILESCN1CCC(C(O)CS(=O)(=O)O)CC1
InChIInChI=1S/C8H17NO4S/c1-9-4-2-7(3-5-9)8(10)6-14(11,12)13/h7-8,10H,2-6H2,1H3,(H,11,12,13)
InChIKeyMBHYVGNNVAPWMT-UHFFFAOYSA-N
XLogP-0.42
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.29
LogP ≤ 5-0.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-hydroxy-2-(1-methylpiperidin-4-yl)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

(1S)-1-(1-methylpiperidin-4-yl)ethane-1,2-diol
CID 143640316
1-(1-methylpiperidin-4-yl)-2-sulfanylethanol
CID 117238993
2-(dimethylamino)-1-(1-methylpiperidin-4-yl)ethanol
CID 117238580
(1-methylpiperidin-4-yl)methanediol
CID 21366498
ethyl 3-hydroxy-3-(1-methylpiperidin-4-yl)propanoate
CID 12535231
1-cyclopropyl-2-[(1-methylpiperidin-4-yl)methylamino]ethanol
CID 63295066
2-hydroxy-2-(1-methylpiperidin-3-yl)ethanesulfonyl chloride
CID 115044508
2-(4,4-dimethylpiperidin-1-yl)-1-(1-methylpiperidin-4-yl)ethanol
CID 76828432
1-cyclopentyl-2-methylsulfonylethanol
CID 115601024
1-(4-ethylcyclohexyl)-2-methylsulfonylethanol
CID 115643076
2-(1-methylpiperidin-3-yl)-2-phosphonoethanesulfonic acid
CID 57146469
1-methyl-4-[1-(1-methylpiperidin-4-yl)propyl]piperidine
CID 20500744

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-(1-methylpiperidin-4-yl)ethanesulfonic acid?
The IUPAC name of 2-hydroxy-2-(1-methylpiperidin-4-yl)ethanesulfonic acid (CID 115034054) is 2-hydroxy-2-(1-methylpiperidin-4-yl)ethanesulfonic acid.
What is the SMILES notation for 2-hydroxy-2-(1-methylpiperidin-4-yl)ethanesulfonic acid?
The canonical SMILES for 2-hydroxy-2-(1-methylpiperidin-4-yl)ethanesulfonic acid is CN1CCC(C(O)CS(=O)(=O)O)CC1.
What is the InChIKey of 2-hydroxy-2-(1-methylpiperidin-4-yl)ethanesulfonic acid?
The InChIKey is MBHYVGNNVAPWMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO4S/c1-9-4-2-7(3-5-9)8(10)6-14(11,12)13/h7-8,10H,2-6H2,1H3,(H,11,12,13).
What are the key properties of 2-hydroxy-2-(1-methylpiperidin-4-yl)ethanesulfonic acid?
2-hydroxy-2-(1-methylpiperidin-4-yl)ethanesulfonic acid has a molecular weight of 223.29 g/mol, XLogP of -0.42, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-(1-methylpiperidin-4-yl)ethanesulfonic acid is sourced from PubChem (CID 115034054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).