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

• ChemBase ID: 230691
• Molecular Formular: C16H14BrNO4S
• Molecular Mass: 396.25566
• Monoisotopic Mass: 394.98269093
• SMILES: S(=O)(=O)(N1C(Cc2c1cccc2)C)c1cc(C(=O)O)ccc1Br
• Canonical SMILES: OC(=O)c1ccc(c(c1)S(=O)(=O)N1C(C)Cc2c1cccc2)Br
• InChI: InChI=1S/C16H14BrNO4S/c1-10-8-11-4-2-3-5-14(11)18(10)23(21,22)15-9-12(16(19)20)6-7-13(15)17/h2-7,9-10H,8H2,1H3,(H,19,20)
• InChIKey: KCAKWPXWVUQRAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-3-[(2-methyl-2,3-dihydro-1H-indol-1-yl)sulfonyl]benzoic acid
• IUPAC Traditional name: 4-bromo-3-(2-methyl-2,3-dihydroindol-1-ylsulfonyl)benzoic acid
• Synonyms: 4-Bromo-3-(2-methyl-2,3-dihydro-indole-1-sulfonyl)-benzoic acid

Database IDs

• MDL Number: MFCD06660669
• PubChem SID: 164286601
• PubChem CID: 3768678

CALCULATED PROPERTIES

• Acid pKa: 3.71011
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7783468
• LogD (pH = 7.4): 0.2660142
• Log P: 3.5673862
• Molar Refractivity: 90.3943 cm^3
• Polarizability: 35.196404 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.885

Product Information

• Purity: 95%