2-[(E)-2-phenylethenesulfonyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

• ChemBase ID: 231371
• Molecular Formular: C18H17NO4S
• Molecular Mass: 343.39688
• Monoisotopic Mass: 343.08782903
• SMILES: N1(S(=O)(=O)/C=C/c2ccccc2)C(Cc2c(C1)cccc2)C(=O)O
• Canonical SMILES: OC(=O)C1Cc2ccccc2CN1S(=O)(=O)/C=C/c1ccccc1
• InChI: InChI=1S/C18H17NO4S/c20-18(21)17-12-15-8-4-5-9-16(15)13-19(17)24(22,23)11-10-14-6-2-1-3-7-14/h1-11,17H,12-13H2,(H,20,21)/b11-10+
• InChIKey: MRCGREOYPXYTQL-ZHACJKMWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(E)-2-phenylethenesulfonyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
• IUPAC Traditional name: 2-[(E)-2-phenylethenesulfonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
• Synonyms: 2-(2-Phenyl-ethenesulfonyl)-1,2,3,4-tetrahydro-isoquinoline-3-carboxylic acid

Database IDs

• MDL Number: MFCD03967080
• PubChem SID: 164287281
• PubChem CID: 5833679

CALCULATED PROPERTIES

• Acid pKa: 3.544083
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.75263524
• LogD (pH = 7.4): -0.65985507
• Log P: 2.7018907
• Molar Refractivity: 91.5379 cm^3
• Polarizability: 35.89641 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.204

Product Information

• Purity: 95%