(3S)-2-(5-bromo-2-ethoxybenzenesulfonyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

• ChemBase ID: 280402
• Molecular Formular: C18H18BrNO5S
• Molecular Mass: 440.30822
• Monoisotopic Mass: 439.00890568
• SMILES: S(=O)(=O)(N1[C@@H](Cc2c(C1)cccc2)C(=O)O)c1cc(ccc1OCC)Br
• Canonical SMILES: CCOc1ccc(cc1S(=O)(=O)N1Cc2ccccc2C[C@H]1C(=O)O)Br
• InChI: InChI=1S/C18H18BrNO5S/c1-2-25-16-8-7-14(19)10-17(16)26(23,24)20-11-13-6-4-3-5-12(13)9-15(20)18(21)22/h3-8,10,15H,2,9,11H2,1H3,(H,21,22)/t15-/m0/s1
• InChIKey: CVECLUBBOMGDHX-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-2-(5-bromo-2-ethoxybenzenesulfonyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
• IUPAC Traditional name: (3S)-2-(5-bromo-2-ethoxybenzenesulfonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
• Synonyms: (3S)-2-[(5-bromo-2-ethoxyphenyl)sulfonyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

Database IDs

• MDL Number: MFCD09863491
• PubChem SID: 180665933
• PubChem CID: 2384418

CALCULATED PROPERTIES

• Acid pKa: 2.686595
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.711126
• LogD (pH = 7.4): -0.053114295
• Log P: 3.4488192
• Molar Refractivity: 100.596 cm^3
• Polarizability: 39.60161 Å^3
• Polar Surface Area: 83.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.948

Product Information

• Purity: 95%