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

• ChemBase ID: 274080
• Molecular Formular: C10H10ClNO3S
• Molecular Mass: 259.7093
• Monoisotopic Mass: 259.00699187
• SMILES: S(=O)(=O)(c1cc2N(C(=O)C)CCc2cc1)Cl
• Canonical SMILES: CC(=O)N1CCc2c1cc(cc2)S(=O)(=O)Cl
• InChI: InChI=1S/C10H10ClNO3S/c1-7(13)12-5-4-8-2-3-9(6-10(8)12)16(11,14)15/h2-3,6H,4-5H2,1H3
• InChIKey: FTWAILLGJAETPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18838573
• PubChem SID: 164329990
• PubChem CID: 10038207

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0612137
• LogD (pH = 7.4): 1.0612137
• Log P: 1.0612137
• Molar Refractivity: 61.5407 cm^3
• Polarizability: 24.278019 Å^3
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144 - 146°C
• Hydrophobicity(logP): -0.61

Product Information

• Purity: 95%