methyl 2-(piperidine-4-sulfonyl)benzoate hydrochloride

• ChemBase ID: 12306
• Molecular Formular: C13H18ClNO4S
• Molecular Mass: 319.80432
• Monoisotopic Mass: 319.06450674
• SMILES: C(=O)(c1c(cccc1)S(=O)(=O)C1CCNCC1)OC.Cl
• Canonical SMILES: COC(=O)c1ccccc1S(=O)(=O)C1CCNCC1.Cl
• InChI: InChI=1S/C13H17NO4S.ClH/c1-18-13(15)11-4-2-3-5-12(11)19(16,17)10-6-8-14-9-7-10;/h2-5,10,14H,6-9H2,1H3;1H
• InChIKey: WUFLZEIPMRELMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(piperidine-4-sulfonyl)benzoate hydrochloride
• IUPAC Traditional name: methyl 2-(piperidine-4-sulfonyl)benzoate hydrochloride
• Synonyms: Methyl 2-(piperidin-4-ylsulfonyl)benzoate hydrochloride; Methyl 2-(piperidin-4-ylsulphonyl)benzoate hydrochloride

Database IDs

• CAS Number: 849035-95-6
• MDL Number: MFCD04115825
• PubChem SID: 160975613
• PubChem CID: 2761092

CALCULATED PROPERTIES

• Acid pKa: 19.85744
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.32256
• LogD (pH = 7.4): -0.94224
• Log P: 0.76516795
• Molar Refractivity: 72.0773 cm^3
• Polarizability: 28.925032 Å^3
• Polar Surface Area: 72.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 225-227°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false