1-formyl-2,3-dihydro-1H-indole-5-sulfonyl chloride

• ChemBase ID: 257372
• Molecular Formular: C9H8ClNO3S
• Molecular Mass: 245.68272
• Monoisotopic Mass: 244.9913418
• SMILES: S(=O)(=O)(c1cc2c(N(C=O)CC2)cc1)Cl
• Canonical SMILES: O=CN1CCc2c1ccc(c2)S(=O)(=O)Cl
• InChI: InChI=1S/C9H8ClNO3S/c10-15(13,14)8-1-2-9-7(5-8)3-4-11(9)6-12/h1-2,5-6H,3-4H2
• InChIKey: CBFKYLBXAGYDRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-formyl-2,3-dihydro-1H-indole-5-sulfonyl chloride
• IUPAC Traditional name: 1-formyl-2,3-dihydroindole-5-sulfonyl chloride
• Synonyms: 1-formylindoline-5-sulfonyl chloride

Database IDs

• MDL Number: MFCD11857768
• PubChem SID: 164313282
• PubChem CID: 10421994

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0125151
• LogD (pH = 7.4): 1.0125151
• Log P: 1.0125151
• Molar Refractivity: 57.0502 cm^3
• Polarizability: 22.456594 Å^3
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 126 - 128°C
• Hydrophobicity(logP): -0.756

Product Information

• Purity: 95%