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

• ChemBase ID: 274660
• Molecular Formular: C9H8ClNO3S
• Molecular Mass: 245.68272
• Monoisotopic Mass: 244.9913418
• SMILES: S(=O)(=O)(c1cc2c(CN(C2)C=O)cc1)Cl
• Canonical SMILES: O=CN1Cc2c(C1)cc(cc2)S(=O)(=O)Cl
• InChI: InChI=1S/C9H8ClNO3S/c10-15(13,14)9-2-1-7-4-11(6-12)5-8(7)3-9/h1-3,6H,4-5H2
• InChIKey: HHAKFAFZEPPAOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-formyl-2,3-dihydro-1H-isoindole-5-sulfonyl chloride
• IUPAC Traditional name: 2-formyl-1,3-dihydroisoindole-5-sulfonyl chloride
• Synonyms: 2-formyl-2,3-dihydro-1H-isoindole-5-sulfonyl chloride

Database IDs

• MDL Number: MFCD18838933
• PubChem SID: 164330570
• PubChem CID: 54593309

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.7903684
• LogD (pH = 7.4): 0.79036856
• Log P: 0.79036856
• Molar Refractivity: 57.1302 cm^3
• Polarizability: 22.462889 Å^3
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.266

Product Information

• Purity: 95%