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

• ChemBase ID: 228432
• Molecular Formular: C16H15NO4S
• Molecular Mass: 317.3596
• Monoisotopic Mass: 317.07217897
• SMILES: S(=O)(=O)(N1C(Cc2c1cccc2)C)c1cc(C(=O)O)ccc1
• Canonical SMILES: CC1Cc2c(N1S(=O)(=O)c1cccc(c1)C(=O)O)cccc2
• InChI: InChI=1S/C16H15NO4S/c1-11-9-12-5-2-3-8-15(12)17(11)22(20,21)14-7-4-6-13(10-14)16(18)19/h2-8,10-11H,9H2,1H3,(H,18,19)
• InChIKey: XNIBPBAYVBMMHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02702402
• PubChem SID: 164284342
• PubChem CID: 3869439

CALCULATED PROPERTIES

• Acid pKa: 3.7426085
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.040994
• LogD (pH = 7.4): -0.48916832
• Log P: 2.7986336
• Molar Refractivity: 82.7715 cm^3
• Polarizability: 32.328632 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170 - 172°C
• Hydrophobicity(logP): 3.488

Product Information

• Purity: 95%