4-[(4-methylpiperidin-1-yl)sulfonyl]benzoic acid

• ChemBase ID: 14467
• Molecular Formular: C13H17NO4S
• Molecular Mass: 283.34338
• Monoisotopic Mass: 283.08782903
• SMILES: S(=O)(=O)(c1ccc(cc1)C(=O)O)N1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)S(=O)(=O)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C13H17NO4S/c1-10-6-8-14(9-7-10)19(17,18)12-4-2-11(3-5-12)13(15)16/h2-5,10H,6-9H2,1H3,(H,15,16)
• InChIKey: GMHMXSDZBUXIBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-methylpiperidin-1-yl)sulfonyl]benzoic acid
• IUPAC Traditional name: 4-(4-methylpiperidin-1-ylsulfonyl)benzoic acid
• Synonyms: 4-(4-Methyl-piperidine-1-sulfonyl)-benzoic acid; 4-[(4-Methylpiperidin-1-yl)sulfonyl]benzoic acid

Database IDs

• MDL Number: MFCD02743331
• PubChem SID: 160977774
• PubChem CID: 787658

CALCULATED PROPERTIES

• Acid pKa: 3.5343444
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.13703585
• LogD (pH = 7.4): -1.5432446
• Log P: 1.8215969
• Molar Refractivity: 71.9561 cm^3
• Polarizability: 28.301424 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 180 - 182°C
• Partition Coefficient: 1.661
• Hydrophobicity(logP): 2.967

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%