2-[(2-methylpiperidin-1-yl)sulfonyl]benzoic acid

• ChemBase ID: 234407
• Molecular Formular: C13H17NO4S
• Molecular Mass: 283.34338
• Monoisotopic Mass: 283.08782903
• SMILES: S(=O)(=O)(N1C(C)CCCC1)c1c(C(=O)O)cccc1
• Canonical SMILES: CC1CCCCN1S(=O)(=O)c1ccccc1C(=O)O
• InChI: InChI=1S/C13H17NO4S/c1-10-6-4-5-9-14(10)19(17,18)12-8-3-2-7-11(12)13(15)16/h2-3,7-8,10H,4-6,9H2,1H3,(H,15,16)
• InChIKey: OQNLOMPHYCOESK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-methylpiperidin-1-yl)sulfonyl]benzoic acid
• IUPAC Traditional name: 2-(2-methylpiperidin-1-ylsulfonyl)benzoic acid
• Synonyms: 2-[(2-methylpiperidin-1-yl)sulfonyl]benzoic acid

Database IDs

• MDL Number: MFCD05270852
• PubChem SID: 164290317
• PubChem CID: 3850189

CALCULATED PROPERTIES

• Acid pKa: 2.1603885
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1722623
• LogD (pH = 7.4): -1.5699335
• Log P: 1.9511528
• Molar Refractivity: 71.8263 cm^3
• Polarizability: 28.304491 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.967

Product Information

• Purity: 95%