4-chloro-3-(1,2,3,4-tetrahydroisoquinoline-2-sulfonyl)benzoic acid

• ChemBase ID: 228606
• Molecular Formular: C16H14ClNO4S
• Molecular Mass: 351.80466
• Monoisotopic Mass: 351.03320661
• SMILES: S(=O)(=O)(c1cc(C(=O)O)ccc1Cl)N1Cc2c(CC1)cccc2
• Canonical SMILES: OC(=O)c1ccc(c(c1)S(=O)(=O)N1CCc2c(C1)cccc2)Cl
• InChI: InChI=1S/C16H14ClNO4S/c17-14-6-5-12(16(19)20)9-15(14)23(21,22)18-8-7-11-3-1-2-4-13(11)10-18/h1-6,9H,7-8,10H2,(H,19,20)
• InChIKey: AXYVOQBUPXDNMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-3-(1,2,3,4-tetrahydroisoquinoline-2-sulfonyl)benzoic acid
• IUPAC Traditional name: 4-chloro-3-(3,4-dihydro-1H-isoquinoline-2-sulfonyl)benzoic acid
• Synonyms: 4-Chloro-3-(3,4-dihydro-1H-isoquinoline-2-sulfonyl)-benzoic acid

Database IDs

• MDL Number: MFCD02724894
• PubChem SID: 164284516
• PubChem CID: 2360907

CALCULATED PROPERTIES

• Acid pKa: 3.7931702
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3438255
• LogD (pH = 7.4): -0.21288788
• Log P: 3.052618
• Molar Refractivity: 87.9925 cm^3
• Polarizability: 34.280315 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.755

Product Information

• Purity: 95%