1-acetyl-6-chloro-2,3-dihydro-1H-indole-5-sulfonyl chloride

• ChemBase ID: 286158
• Molecular Formular: C10H9Cl2NO3S
• Molecular Mass: 294.15436
• Monoisotopic Mass: 292.96801951
• SMILES: S(=O)(=O)(c1c(cc2N(C(=O)C)CCc2c1)Cl)Cl
• Canonical SMILES: CC(=O)N1CCc2c1cc(Cl)c(c2)S(=O)(=O)Cl
• InChI: InChI=1S/C10H9Cl2NO3S/c1-6(14)13-3-2-7-4-10(17(12,15)16)8(11)5-9(7)13/h4-5H,2-3H2,1H3
• InChIKey: LWFZBEXPTYKKMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-acetyl-6-chloro-2,3-dihydro-1H-indole-5-sulfonyl chloride
• IUPAC Traditional name: 1-acetyl-6-chloro-2,3-dihydroindole-5-sulfonyl chloride
• Synonyms: 1-acetyl-6-chloro-2,3-dihydro-1H-indole-5-sulfonyl chloride

Database IDs

• MDL Number: MFCD21602727
• PubChem SID: 180671689
• PubChem CID: 73994819

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6652584
• LogD (pH = 7.4): 1.6652584
• Log P: 1.6652584
• Molar Refractivity: 66.3455 cm^3
• Polarizability: 26.259104 Å^3
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.103

Product Information

• Purity: 95%