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

• ChemBase ID: 274658
• Molecular Formular: C10H10ClNO3S
• Molecular Mass: 259.7093
• Monoisotopic Mass: 259.00699187
• SMILES: S(=O)(=O)(c1cc2CN(C(=O)C)Cc2cc1)Cl
• Canonical SMILES: CC(=O)N1Cc2c(C1)cc(cc2)S(=O)(=O)Cl
• InChI: InChI=1S/C10H10ClNO3S/c1-7(13)12-5-8-2-3-10(16(11,14)15)4-9(8)6-12/h2-4H,5-6H2,1H3
• InChIKey: URRSOISMHKEOJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18838931
• PubChem SID: 164330568
• PubChem CID: 18376540

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.83906716
• LogD (pH = 7.4): 0.8390672
• Log P: 0.8390672
• Molar Refractivity: 61.6207 cm^3
• Polarizability: 24.284384 Å^3
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.89

Product Information

• Purity: 95%