3-[(3-methylpiperidin-1-yl)sulfonyl]benzoic acid

• ChemBase ID: 234397
• Molecular Formular: C13H17NO4S
• Molecular Mass: 283.34338
• Monoisotopic Mass: 283.08782903
• SMILES: S(=O)(=O)(N1CC(CCC1)C)c1cc(C(=O)O)ccc1
• Canonical SMILES: CC1CCCN(C1)S(=O)(=O)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C13H17NO4S/c1-10-4-3-7-14(9-10)19(17,18)12-6-2-5-11(8-12)13(15)16/h2,5-6,8,10H,3-4,7,9H2,1H3,(H,15,16)
• InChIKey: OGTFNSKWZVXMCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD05270853
• PubChem SID: 164290307
• PubChem CID: 3862125

CALCULATED PROPERTIES

• Acid pKa: 3.7444427
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.14368302
• LogD (pH = 7.4): -1.3874679
• Log P: 1.8995506
• Molar Refractivity: 71.8791 cm^3
• Polarizability: 28.300817 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 150 - 152°C
• Hydrophobicity(logP): 2.967

Product Information

• Purity: 95%