methyl 3-(piperidine-1-sulfonyl)benzoate

• ChemBase ID: 254091
• Molecular Formular: C13H17NO4S
• Molecular Mass: 283.34338
• Monoisotopic Mass: 283.08782903
• SMILES: S(=O)(=O)(N1CCCCC1)c1cc(C(=O)OC)ccc1
• Canonical SMILES: COC(=O)c1cccc(c1)S(=O)(=O)N1CCCCC1
• InChI: InChI=1S/C13H17NO4S/c1-18-13(15)11-6-5-7-12(10-11)19(16,17)14-8-3-2-4-9-14/h5-7,10H,2-4,8-9H2,1H3
• InChIKey: MZVFVRZACUFIER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(piperidine-1-sulfonyl)benzoate
• IUPAC Traditional name: methyl 3-(piperidine-1-sulfonyl)benzoate
• Synonyms: methyl 3-(piperidine-1-sulfonyl)benzoate

Database IDs

• MDL Number: MFCD00814101
• PubChem SID: 164310001
• PubChem CID: 2057603

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8804718
• LogD (pH = 7.4): 1.8804718
• Log P: 1.8804718
• Molar Refractivity: 72.1766 cm^3
• Polarizability: 28.544378 Å^3
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 83 - 85°C
• Hydrophobicity(logP): 2.499

Product Information

• Purity: 95%