2-fluoro-5-[(2-methyl-2,3-dihydro-1H-indol-1-yl)sulfonyl]benzoic acid

• ChemBase ID: 270708
• Molecular Formular: C16H14FNO4S
• Molecular Mass: 335.3500632
• Monoisotopic Mass: 335.06275715
• SMILES: S(=O)(=O)(N1C(Cc2c1cccc2)C)c1cc(C(=O)O)c(cc1)F
• Canonical SMILES: CC1Cc2c(N1S(=O)(=O)c1ccc(c(c1)C(=O)O)F)cccc2
• InChI: InChI=1S/C16H14FNO4S/c1-10-8-11-4-2-3-5-15(11)18(10)23(21,22)12-6-7-14(17)13(9-12)16(19)20/h2-7,9-10H,8H2,1H3,(H,19,20)
• InChIKey: WJYQZKBWAHATIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-5-[(2-methyl-2,3-dihydro-1H-indol-1-yl)sulfonyl]benzoic acid
• IUPAC Traditional name: 2-fluoro-5-(2-methyl-2,3-dihydroindol-1-ylsulfonyl)benzoic acid
• Synonyms: 2-fluoro-5-(2-methyl-2,3-dihydro-1H-indole-1-sulfonyl)benzoic acid

Database IDs

• MDL Number: MFCD10607506
• PubChem SID: 164326618
• PubChem CID: 42913143

CALCULATED PROPERTIES

• Acid pKa: 2.9589186
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.44146797
• LogD (pH = 7.4): -0.5379341
• Log P: 2.9413354
• Molar Refractivity: 82.9879 cm^3
• Polarizability: 32.06138 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 200 - 202°C
• Hydrophobicity(logP): 3.305

Product Information

• Purity: 95%