4-({1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl}sulfonyl)benzoic acid

• ChemBase ID: 228496
• Molecular Formular: C17H23NO4S
• Molecular Mass: 337.43382
• Monoisotopic Mass: 337.13477922
• SMILES: S(=O)(=O)(N1C2CC(C1)(CC(C2)(C)C)C)c1ccc(C(=O)O)cc1
• Canonical SMILES: OC(=O)c1ccc(cc1)S(=O)(=O)N1CC2(CC1CC(C2)(C)C)C
• InChI: InChI=1S/C17H23NO4S/c1-16(2)8-13-9-17(3,10-16)11-18(13)23(21,22)14-6-4-12(5-7-14)15(19)20/h4-7,13H,8-11H2,1-3H3,(H,19,20)
• InChIKey: HTLNNHARPMAHKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl}sulfonyl)benzoic acid
• IUPAC Traditional name: 4-{1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-ylsulfonyl}benzoic acid
• Synonyms: 4-(1,3,3-Trimethyl-6-aza-bicyclo[3.2.1]octane-6-sulfonyl)-benzoic acid

Database IDs

• MDL Number: MFCD09040947
• PubChem SID: 164284406
• PubChem CID: 3705367

CALCULATED PROPERTIES

• Acid pKa: 3.5335753
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9360473
• LogD (pH = 7.4): -0.4696635
• Log P: 2.8954206
• Molar Refractivity: 87.8405 cm^3
• Polarizability: 34.91427 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%