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

• ChemBase ID: 232969
• Molecular Formular: C16H15NO4S
• Molecular Mass: 317.3596
• Monoisotopic Mass: 317.07217897
• SMILES: S(=O)(=O)(N1C(Cc2c(C1)cccc2)C(=O)O)c1ccccc1
• Canonical SMILES: OC(=O)C1Cc2ccccc2CN1S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C16H15NO4S/c18-16(19)15-10-12-6-4-5-7-13(12)11-17(15)22(20,21)14-8-2-1-3-9-14/h1-9,15H,10-11H2,(H,18,19)
• InChIKey: YBNFARCMGBPBOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06654956
• PubChem SID: 164288879
• PubChem CID: 3858914

CALCULATED PROPERTIES

• Acid pKa: 3.2306008
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.23243159
• LogD (pH = 7.4): -0.95897174
• Log P: 2.4809299
• Molar Refractivity: 81.7614 cm^3
• Polarizability: 32.36157 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 138 - 140°C
• Hydrophobicity(logP): 2.818

Product Information

• Purity: 95%