5-(2,3-dihydro-1H-indole-1-sulfonyl)-2-methoxybenzoic acid

• ChemBase ID: 228662
• Molecular Formular: C16H15NO5S
• Molecular Mass: 333.359
• Monoisotopic Mass: 333.06709359
• SMILES: S(=O)(=O)(N1c2c(CC1)cccc2)c1cc(C(=O)O)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1C(=O)O)S(=O)(=O)N1CCc2c1cccc2
• InChI: InChI=1S/C16H15NO5S/c1-22-15-7-6-12(10-13(15)16(18)19)23(20,21)17-9-8-11-4-2-3-5-14(11)17/h2-7,10H,8-9H2,1H3,(H,18,19)
• InChIKey: QRJHADWFWDUEBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2,3-dihydro-1H-indole-1-sulfonyl)-2-methoxybenzoic acid
• IUPAC Traditional name: 5-(2,3-dihydroindole-1-sulfonyl)-2-methoxybenzoic acid
• Synonyms: 5-(2,3-Dihydro-indole-1-sulfonyl)-2-methoxy-benzoic acid

Database IDs

• MDL Number: MFCD02658756
• PubChem SID: 164284572
• PubChem CID: 832238

CALCULATED PROPERTIES

• Molar Refractivity: 84.8159 cm^3
• Polarizability: 33.039536 Å^3
• Polar Surface Area: 83.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 3.3717391
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.10981379
• LogD (pH = 7.4): -1.1854998
• Log P: 2.2243874

PROPERTIES

Physical Property

• Melting Point: 136 - 138°C
• Hydrophobicity(logP): 2.662

Product Information

• Purity: 95%