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

• ChemBase ID: 228519
• Molecular Formular: C15H13NO4S
• Molecular Mass: 303.33302
• Monoisotopic Mass: 303.0565289
• SMILES: S(=O)(=O)(N1c2c(CC1)cccc2)c1cc(C(=O)O)ccc1
• Canonical SMILES: OC(=O)c1cccc(c1)S(=O)(=O)N1CCc2c1cccc2
• InChI: InChI=1S/C15H13NO4S/c17-15(18)12-5-3-6-13(10-12)21(19,20)16-9-8-11-4-1-2-7-14(11)16/h1-7,10H,8-9H2,(H,17,18)
• InChIKey: VLBSLQVQWAJURT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02708219
• PubChem SID: 164284429
• PubChem CID: 3807505

CALCULATED PROPERTIES

• Acid pKa: 3.7427092
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6245163
• LogD (pH = 7.4): -0.9057004
• Log P: 2.3820586
• Molar Refractivity: 78.3527 cm^3
• Polarizability: 30.494715 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 174 - 176°C
• Hydrophobicity(logP): 2.969

Product Information

• Purity: 95%