2-({1-[(tert-butoxy)carbonyl]piperidin-4-yl}sulfonyl)benzoic acid

• ChemBase ID: 12312
• Molecular Formular: C17H23NO6S
• Molecular Mass: 369.43262
• Monoisotopic Mass: 369.12460846
• SMILES: C(=O)(c1c(cccc1)S(=O)(=O)C1CCN(CC1)C(=O)OC(C)(C)C)O
• Canonical SMILES: O=C(N1CCC(CC1)S(=O)(=O)c1ccccc1C(=O)O)OC(C)(C)C
• InChI: InChI=1S/C17H23NO6S/c1-17(2,3)24-16(21)18-10-8-12(9-11-18)25(22,23)14-7-5-4-6-13(14)15(19)20/h4-7,12H,8-11H2,1-3H3,(H,19,20)
• InChIKey: OFHZVQJKTJTTOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({1-[(tert-butoxy)carbonyl]piperidin-4-yl}sulfonyl)benzoic acid
• IUPAC Traditional name: 2-[1-(tert-butoxycarbonyl)piperidin-4-ylsulfonyl]benzoic acid
• Synonyms: 2-{[1-(tert-Butoxycarbonyl)piperidin-4-yl]-sulfonyl}benzoic acid; 2-{[1-(t-Butoxycarbonyl)piperidin-4-yl]sulphonyl}benzoic acid

Database IDs

• CAS Number: 849035-97-8
• MDL Number: MFCD04037974
• PubChem SID: 160975619
• PubChem CID: 2761099

CALCULATED PROPERTIES

• Acid pKa: 2.2888293
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.3385592
• LogD (pH = 7.4): -1.8157722
• Log P: 1.702467
• Molar Refractivity: 92.3033 cm^3
• Polarizability: 36.48113 Å^3
• Polar Surface Area: 100.98 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 191-193°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false