oxalic acid;phenyl 2-piperidin-1-ylethanesulfonate

C15H21NO7S — CID 2829837

IUPACoxalic acid;phenyl 2-piperidin-1-ylethanesulfonate
SMILESO=C(O)C(=O)O.O=S(=O)(CCN1CCCCC1)Oc1ccccc1
InChIInChI=1S/C13H19NO3S.C2H2O4/c15-18(16,17-13-7-3-1-4-8-13)12-11-14-9-5-2-6-10-14;3-1(4)2(5)6/h1,3-4,7-8H,2,5-6,9-12H2;(H,3,4)(H,5,6)
InChIKeyJTESTEMGXJBLBI-UHFFFAOYSA-N
MW359.40 g/mol
LogP1.04
Rot. Bonds5

About oxalic acid;phenyl 2-piperidin-1-ylethanesulfonate

oxalic acid;phenyl 2-piperidin-1-ylethanesulfonate (PubChem CID 2829837) has the molecular formula C15H21NO7S and a molecular weight of 359.40 g/mol. Its IUPAC name is oxalic acid;phenyl 2-piperidin-1-ylethanesulfonate.

Molecular Properties

Compound Nameoxalic acid;phenyl 2-piperidin-1-ylethanesulfonate
PubChem CID2829837
Molecular FormulaC15H21NO7S
Molecular Weight359.40 g/mol
Exact Mass359.10
IUPAC Nameoxalic acid;phenyl 2-piperidin-1-ylethanesulfonate
SMILESO=C(O)C(=O)O.O=S(=O)(CCN1CCCCC1)Oc1ccccc1
InChIInChI=1S/C13H19NO3S.C2H2O4/c15-18(16,17-13-7-3-1-4-8-13)12-11-14-9-5-2-6-10-14;3-1(4)2(5)6/h1,3-4,7-8H,2,5-6,9-12H2;(H,3,4)(H,5,6)
InChIKeyJTESTEMGXJBLBI-UHFFFAOYSA-N
XLogP1.04
TPSA121.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.40
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze oxalic acid;phenyl 2-piperidin-1-ylethanesulfonate 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

phenyl 2-[4-(cyclopropylcarbamoyl)piperidin-1-yl]ethanesulfonate
CID 55915492
phenyl 2-[4-(2-hydroxyphenyl)piperazin-1-yl]ethanesulfonate
CID 8528524
phenyl 2-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethanesulfonate
CID 18292590
phenyl 2-[4-(2-methylphenyl)piperazin-1-yl]ethanesulfonate
CID 8725059
phenyl 2-[4-(2-thiophen-2-ylethyl)piperazin-1-yl]ethanesulfonate
CID 47535018
phenyl 2-(2-phenylpyrrolidin-1-yl)ethanesulfonate
CID 22830017
phenyl 2-[4-(3-chlorophenyl)piperazin-1-yl]ethanesulfonate
CID 8529702
phenyl 2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]ethanesulfonate
CID 39747300
phenyl N-(3-pyrrolidin-1-ylpropyl)carbamate
CID 60668667
1-(4-phenoxyphenyl)-3-piperidin-1-ylpropan-1-one
CID 82051060
phenyl 2-[4-[[benzyl(methyl)amino]methyl]piperidin-1-yl]ethanesulfonate
CID 56510289
1-[2-(benzenesulfonyl)ethyl]pyrrolidine;hydrochloride
CID 117068077

Frequently Asked Questions

What is the IUPAC name of oxalic acid;phenyl 2-piperidin-1-ylethanesulfonate?
The IUPAC name of oxalic acid;phenyl 2-piperidin-1-ylethanesulfonate (CID 2829837) is oxalic acid;phenyl 2-piperidin-1-ylethanesulfonate.
What is the SMILES notation for oxalic acid;phenyl 2-piperidin-1-ylethanesulfonate?
The canonical SMILES for oxalic acid;phenyl 2-piperidin-1-ylethanesulfonate is O=C(O)C(=O)O.O=S(=O)(CCN1CCCCC1)Oc1ccccc1.
What is the InChIKey of oxalic acid;phenyl 2-piperidin-1-ylethanesulfonate?
The InChIKey is JTESTEMGXJBLBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3S.C2H2O4/c15-18(16,17-13-7-3-1-4-8-13)12-11-14-9-5-2-6-10-14;3-1(4)2(5)6/h1,3-4,7-8H,2,5-6,9-12H2;(H,3,4)(H,5,6).
What are the key properties of oxalic acid;phenyl 2-piperidin-1-ylethanesulfonate?
oxalic acid;phenyl 2-piperidin-1-ylethanesulfonate has a molecular weight of 359.40 g/mol, XLogP of 1.04, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for oxalic acid;phenyl 2-piperidin-1-ylethanesulfonate is sourced from PubChem (CID 2829837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).