4-chloro-3-(2,3-dihydro-1H-indole-1-sulfonyl)benzoic acid

• ChemBase ID: 228612
• Molecular Formular: C15H12ClNO4S
• Molecular Mass: 337.77808
• Monoisotopic Mass: 337.01755655
• SMILES: S(=O)(=O)(N1c2c(CC1)cccc2)c1cc(C(=O)O)ccc1Cl
• Canonical SMILES: OC(=O)c1ccc(c(c1)S(=O)(=O)N1CCc2c1cccc2)Cl
• InChI: InChI=1S/C15H12ClNO4S/c16-12-6-5-11(15(18)19)9-14(12)22(20,21)17-8-7-10-3-1-2-4-13(10)17/h1-6,9H,7-8H2,(H,18,19)
• InChIKey: IVMIMSXDLXNILK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02725475
• PubChem SID: 164284522
• PubChem CID: 2377198

CALCULATED PROPERTIES

• Acid pKa: 3.791712
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2759025
• LogD (pH = 7.4): -0.2800658
• Log P: 2.9861033
• Molar Refractivity: 83.1575 cm^3
• Polarizability: 32.447456 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 195 - 197°C
• Hydrophobicity(logP): 3.416

Product Information

• Purity: 95%