4-methanesulfonyl-3-(piperidin-1-yl)benzoic acid

• ChemBase ID: 22516
• Molecular Formular: C13H17NO4S
• Molecular Mass: 283.34338
• Monoisotopic Mass: 283.08782903
• SMILES: C(=O)(c1cc(c(cc1)S(=O)(=O)C)N1CCCCC1)O
• Canonical SMILES: OC(=O)c1ccc(c(c1)N1CCCCC1)S(=O)(=O)C
• InChI: InChI=1S/C13H17NO4S/c1-19(17,18)12-6-5-10(13(15)16)9-11(12)14-7-3-2-4-8-14/h5-6,9H,2-4,7-8H2,1H3,(H,15,16)
• InChIKey: CBYNXNKBSCPATK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methanesulfonyl-3-(piperidin-1-yl)benzoic acid
• IUPAC Traditional name: 4-methanesulfonyl-3-(piperidin-1-yl)benzoic acid
• Synonyms: 4-(Methylsulphonyl)-3-piperidin-1-ylbenzoic acid; 4-Methylsulfonyl-3-(piperidin-1-yl)benzoic acid

Database IDs

• MDL Number: MFCD09743731
• PubChem SID: 160985823
• PubChem CID: 26598181

CALCULATED PROPERTIES

• Acid pKa: 4.229164
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.1383783
• LogD (pH = 7.4): -1.5838863
• Log P: 1.4295473
• Molar Refractivity: 73.8884 cm^3
• Polarizability: 28.307245 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false