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

• ChemBase ID: 230897
• Molecular Formular: C15H12BrNO4S
• Molecular Mass: 382.22908
• Monoisotopic Mass: 380.96704087
• SMILES: S(=O)(=O)(N1c2c(CC1)cccc2)c1cc(C(=O)O)ccc1Br
• Canonical SMILES: OC(=O)c1ccc(c(c1)S(=O)(=O)N1CCc2c1cccc2)Br
• InChI: InChI=1S/C15H12BrNO4S/c16-12-6-5-11(15(18)19)9-14(12)22(20,21)17-8-7-10-3-1-2-4-13(10)17/h1-6,9H,7-8H2,(H,18,19)
• InChIKey: HWFZLLOLJIFRBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03953660
• PubChem SID: 164286807
• PubChem CID: 2371447

CALCULATED PROPERTIES

• Acid pKa: 3.7102144
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3618728
• LogD (pH = 7.4): -0.15051812
• Log P: 3.1508112
• Molar Refractivity: 85.9755 cm^3
• Polarizability: 33.38057 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.366

Product Information

• Purity: 95%