2-(4-piperidin-1-ylbenzoyl)oxyethanesulfonic acid

C14H19NO5S — CID 129061932

IUPAC2-(4-piperidin-1-ylbenzoyl)oxyethanesulfonic acid
SMILESO=C(OCCS(=O)(=O)O)c1ccc(N2CCCCC2)cc1
InChIInChI=1S/C14H19NO5S/c16-14(20-10-11-21(17,18)19)12-4-6-13(7-5-12)15-8-2-1-3-9-15/h4-7H,1-3,8-11H2,(H,17,18,19)
InChIKeyFJIYFXIGXVPOME-UHFFFAOYSA-N
MW313.38 g/mol
LogP1.72
Rot. Bonds5

About 2-(4-piperidin-1-ylbenzoyl)oxyethanesulfonic acid

2-(4-piperidin-1-ylbenzoyl)oxyethanesulfonic acid (PubChem CID 129061932) has the molecular formula C14H19NO5S and a molecular weight of 313.38 g/mol. Its IUPAC name is 2-(4-piperidin-1-ylbenzoyl)oxyethanesulfonic acid.

Molecular Properties

Compound Name2-(4-piperidin-1-ylbenzoyl)oxyethanesulfonic acid
PubChem CID129061932
Molecular FormulaC14H19NO5S
Molecular Weight313.38 g/mol
Exact Mass313.10
IUPAC Name2-(4-piperidin-1-ylbenzoyl)oxyethanesulfonic acid
SMILESO=C(OCCS(=O)(=O)O)c1ccc(N2CCCCC2)cc1
InChIInChI=1S/C14H19NO5S/c16-14(20-10-11-21(17,18)19)12-4-6-13(7-5-12)15-8-2-1-3-9-15/h4-7H,1-3,8-11H2,(H,17,18,19)
InChIKeyFJIYFXIGXVPOME-UHFFFAOYSA-N
XLogP1.72
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

butyl 4-(4-piperidin-1-ylphenyl)sulfonylbenzoate
CID 21178229
amino 4-pyrrolidin-1-ylbenzoate
CID 23055620
ethyl 4-[4,8,11-tris(4-ethoxycarbonylphenyl)-1,4,8,11-tetrazacyclotetradec-1-yl]benzoate
CID 134540950
hexyl 4-[[4-[(4-piperidin-1-ylphenyl)diazenyl]phenyl]diazenyl]benzoate
CID 157055186
butyl 4-[[4-[(4-pyrrolidin-1-ylphenyl)diazenyl]phenyl]diazenyl]benzoate
CID 129101711
pentyl 4-[[4-[(4-pyrrolidin-1-ylphenyl)diazenyl]phenyl]diazenyl]benzoate
CID 168747292
2-(4-nitrobenzoyl)oxyethanesulfonic acid
CID 129061939
ethyl 4-(4-methylsulfonylpiperazin-1-yl)benzoate
CID 110672935
4-pyrrolidin-1-ylbenzohydrazide;hydrochloride
CID 163230065
[2-[4-(azepan-1-yl)anilino]-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 8845504
(2,4-dimethyl-1,3-thiazol-5-yl)methyl 4-piperidin-1-ylbenzoate
CID 75375858
2-(thiophene-3-carbonyloxy)ethanesulfonic acid
CID 129061901

Frequently Asked Questions

What is the IUPAC name of 2-(4-piperidin-1-ylbenzoyl)oxyethanesulfonic acid?
The IUPAC name of 2-(4-piperidin-1-ylbenzoyl)oxyethanesulfonic acid (CID 129061932) is 2-(4-piperidin-1-ylbenzoyl)oxyethanesulfonic acid.
What is the SMILES notation for 2-(4-piperidin-1-ylbenzoyl)oxyethanesulfonic acid?
The canonical SMILES for 2-(4-piperidin-1-ylbenzoyl)oxyethanesulfonic acid is O=C(OCCS(=O)(=O)O)c1ccc(N2CCCCC2)cc1.
What is the InChIKey of 2-(4-piperidin-1-ylbenzoyl)oxyethanesulfonic acid?
The InChIKey is FJIYFXIGXVPOME-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5S/c16-14(20-10-11-21(17,18)19)12-4-6-13(7-5-12)15-8-2-1-3-9-15/h4-7H,1-3,8-11H2,(H,17,18,19).
What are the key properties of 2-(4-piperidin-1-ylbenzoyl)oxyethanesulfonic acid?
2-(4-piperidin-1-ylbenzoyl)oxyethanesulfonic acid has a molecular weight of 313.38 g/mol, XLogP of 1.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-piperidin-1-ylbenzoyl)oxyethanesulfonic acid is sourced from PubChem (CID 129061932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).