5-bromo-2-oxo-2,3-dihydro-1H-indole-6-sulfonyl chloride

• ChemBase ID: 284401
• Molecular Formular: C8H5BrClNO3S
• Molecular Mass: 310.5522
• Monoisotopic Mass: 308.88620371
• SMILES: S(=O)(=O)(c1cc2NC(=O)Cc2cc1Br)Cl
• Canonical SMILES: O=C1Cc2c(N1)cc(c(c2)Br)S(=O)(=O)Cl
• InChI: InChI=1S/C8H5BrClNO3S/c9-5-1-4-2-8(12)11-6(4)3-7(5)15(10,13)14/h1,3H,2H2,(H,11,12)
• InChIKey: FXTDPGJQRRTQCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-oxo-2,3-dihydro-1H-indole-6-sulfonyl chloride
• IUPAC Traditional name: 5-bromo-2-oxo-1,3-dihydroindole-6-sulfonyl chloride
• Synonyms: 5-bromo-2-oxoindoline-6-sulfonyl chloride

Database IDs

• MDL Number: MFCD20502141
• PubChem SID: 180669932
• PubChem CID: 54595968

CALCULATED PROPERTIES

• Acid pKa: 12.557278
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7871058
• LogD (pH = 7.4): 1.7871028
• Log P: 1.7871058
• Molar Refractivity: 61.4019 cm^3
• Polarizability: 23.678736 Å^3
• Polar Surface Area: 63.24 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.144

Product Information

• Purity: 95%