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

• ChemBase ID: 113648
• Molecular Formular: C15H13NO4S
• Molecular Mass: 303.33302
• Monoisotopic Mass: 303.0565289
• SMILES: S(=O)(=O)(N1c2c(CC1)cccc2)c1ccc(C(=O)O)cc1
• Canonical SMILES: OC(=O)c1ccc(cc1)S(=O)(=O)N1CCc2c1cccc2
• InChI: InChI=1S/C15H13NO4S/c17-15(18)12-5-7-13(8-6-12)21(19,20)16-10-9-11-3-1-2-4-14(11)16/h1-8H,9-10H2,(H,17,18)
• InChIKey: KEIMROLKEASOFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02744867
• PubChem SID: 162100527
• PubChem CID: 856543

CALCULATED PROPERTIES

• Acid pKa: 3.5238204
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.4132961
• LogD (pH = 7.4): -0.9860754
• Log P: 2.3820586
• Molar Refractivity: 78.3527 cm^3
• Polarizability: 30.495338 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.889

Product Information

• Purity: 95+%