2-(ethanesulfonyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

• ChemBase ID: 231030
• Molecular Formular: C12H15NO4S
• Molecular Mass: 269.3168
• Monoisotopic Mass: 269.07217897
• SMILES: N1(S(=O)(=O)CC)C(Cc2c(C1)cccc2)C(=O)O
• Canonical SMILES: CCS(=O)(=O)N1Cc2ccccc2CC1C(=O)O
• InChI: InChI=1S/C12H15NO4S/c1-2-18(16,17)13-8-10-6-4-3-5-9(10)7-11(13)12(14)15/h3-6,11H,2,7-8H2,1H3,(H,14,15)
• InChIKey: DWCFVNOTHMYLBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(ethanesulfonyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
• IUPAC Traditional name: 2-(ethanesulfonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
• Synonyms: 2-Ethanesulfonyl-1,2,3,4-tetrahydro-isoquinoline-3-carboxylic acid

Database IDs

• MDL Number: MFCD03964556
• PubChem SID: 164286940
• PubChem CID: 3793107

CALCULATED PROPERTIES

• Acid pKa: 3.4877708
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1280277
• LogD (pH = 7.4): -2.5036006
• Log P: 0.875401
• Molar Refractivity: 66.4848 cm^3
• Polarizability: 26.530855 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 111 - 113°C
• Hydrophobicity(logP): 1.558

Product Information

• Purity: 95%