3-[(2-methylpiperidin-1-yl)sulfonyl]benzoic acid

• ChemBase ID: 239774
• Molecular Formular: C13H17NO4S
• Molecular Mass: 283.34338
• Monoisotopic Mass: 283.08782903
• SMILES: S(=O)(=O)(N1C(C)CCCC1)c1cc(C(=O)O)ccc1
• Canonical SMILES: CC1CCCCN1S(=O)(=O)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C13H17NO4S/c1-10-5-2-3-8-14(10)19(17,18)12-7-4-6-11(9-12)13(15)16/h4,6-7,9-10H,2-3,5,8H2,1H3,(H,15,16)
• InChIKey: MJQIFIAOLXFCLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-methylpiperidin-1-yl)sulfonyl]benzoic acid
• IUPAC Traditional name: 3-(2-methylpiperidin-1-ylsulfonyl)benzoic acid
• Synonyms: 3-[(2-methylpiperidin-1-yl)sulfonyl]benzoic acid

Database IDs

• MDL Number: MFCD04201336
• PubChem SID: 164295684
• PubChem CID: 3152926

CALCULATED PROPERTIES

• Acid pKa: 3.7443488
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.19519447
• LogD (pH = 7.4): -1.3359059
• Log P: 1.9511528
• Molar Refractivity: 71.8263 cm^3
• Polarizability: 28.300793 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C
• Hydrophobicity(logP): 2.967

Product Information

• Purity: 95%