3,4-dimethyl-5-[(4-methylpiperidin-1-yl)sulfonyl]benzoic acid

• ChemBase ID: 249462
• Molecular Formular: C15H21NO4S
• Molecular Mass: 311.39654
• Monoisotopic Mass: 311.11912916
• SMILES: S(=O)(=O)(c1cc(C(=O)O)cc(c1C)C)N1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)S(=O)(=O)c1cc(cc(c1C)C)C(=O)O
• InChI: InChI=1S/C15H21NO4S/c1-10-4-6-16(7-5-10)21(19,20)14-9-13(15(17)18)8-11(2)12(14)3/h8-10H,4-7H2,1-3H3,(H,17,18)
• InChIKey: LETYSSRRWOHJQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dimethyl-5-[(4-methylpiperidin-1-yl)sulfonyl]benzoic acid
• IUPAC Traditional name: 3,4-dimethyl-5-(4-methylpiperidin-1-ylsulfonyl)benzoic acid
• Synonyms: 3,4-dimethyl-5-[(4-methylpiperidin-1-yl)sulfonyl]benzoic acid

Database IDs

• MDL Number: MFCD01417121
• PubChem SID: 164305372
• PubChem CID: 4962403

CALCULATED PROPERTIES

• Acid pKa: 3.9768422
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3167121
• LogD (pH = 7.4): -0.32376212
• Log P: 2.8484397
• Molar Refractivity: 82.0385 cm^3
• Polarizability: 31.817175 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 176 - 178°C
• Hydrophobicity(logP): 3.915

Product Information

• Purity: 95%