3,3,7-trichloro-2-oxo-2,3-dihydro-1H-indole-5-sulfonyl chloride

• ChemBase ID: 35088
• Molecular Formular: C8H3Cl4NO3S
• Molecular Mass: 334.99132
• Monoisotopic Mass: 332.85877468
• SMILES: c12C(C(=O)Nc1c(cc(S(=O)(=O)Cl)c2)Cl)(Cl)Cl
• Canonical SMILES: O=C1Nc2c(C1(Cl)Cl)cc(cc2Cl)S(=O)(=O)Cl
• InChI: InChI=1S/C8H3Cl4NO3S/c9-5-2-3(17(12,15)16)1-4-6(5)13-7(14)8(4,10)11/h1-2H,(H,13,14)
• InChIKey: WIHKHQNZSLWVCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3,7-trichloro-2-oxo-2,3-dihydro-1H-indole-5-sulfonyl chloride
• IUPAC Traditional name: 3,3,7-trichloro-2-oxo-1H-indole-5-sulfonyl chloride
• Synonyms: 3,3,7-Trichloro-2-oxoindoline-5-sulfonyl chloride

Database IDs

• MDL Number: MFCD12027246
• PubChem SID: 160998395
• PubChem CID: 25219620

CALCULATED PROPERTIES

• Acid pKa: 10.705842
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2572582
• LogD (pH = 7.4): 3.2570567
• Log P: 3.2572606
• Molar Refractivity: 68.5397 cm^3
• Polarizability: 26.513378 Å^3
• Polar Surface Area: 63.24 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false