4-[(2-methylpiperidin-1-yl)sulfonyl]benzoic acid

• ChemBase ID: 240277
• Molecular Formular: C13H17NO4S
• Molecular Mass: 283.34338
• Monoisotopic Mass: 283.08782903
• SMILES: S(=O)(=O)(N1C(C)CCCC1)c1ccc(C(=O)O)cc1
• Canonical SMILES: CC1CCCCN1S(=O)(=O)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C13H17NO4S/c1-10-4-2-3-9-14(10)19(17,18)12-7-5-11(6-8-12)13(15)16/h5-8,10H,2-4,9H2,1H3,(H,15,16)
• InChIKey: IPRANFCJNCZNRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-methylpiperidin-1-yl)sulfonyl]benzoic acid
• IUPAC Traditional name: 4-(2-methylpiperidin-1-ylsulfonyl)benzoic acid
• Synonyms: 4-[(2-methylpiperidin-1-yl)sulfonyl]benzoic acid

Database IDs

• CAS Number: 70111-45-4
• MDL Number: MFCD01647005
• PubChem SID: 164296187
• PubChem CID: 2770975

CALCULATED PROPERTIES

• Acid pKa: 3.5337083
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.008092234
• LogD (pH = 7.4): -1.4138893
• Log P: 1.9511528
• Molar Refractivity: 71.8263 cm^3
• Polarizability: 28.3014 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 202 - 204°C
• Hydrophobicity(logP): 2.967

Product Information

• Purity: 95%