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

• ChemBase ID: 43273
• Molecular Formular: C11H12ClNO3S
• Molecular Mass: 273.73588
• Monoisotopic Mass: 273.02264193
• SMILES: S(=O)(=O)(c1cc2c(N(C(C2)C)C(=O)C)cc1)Cl
• Canonical SMILES: CC1Cc2c(N1C(=O)C)ccc(c2)S(=O)(=O)Cl
• InChI: InChI=1S/C11H12ClNO3S/c1-7-5-9-6-10(17(12,15)16)3-4-11(9)13(7)8(2)14/h3-4,6-7H,5H2,1-2H3
• InChIKey: VMIKNPLJAZXOOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-acetyl-2-methyl-2,3-dihydro-1H-indole-5-sulfonyl chloride
• IUPAC Traditional name: 1-acetyl-2-methyl-2,3-dihydroindole-5-sulfonyl chloride
• Synonyms: 1-Acetyl-2-methyl-5-indolinesulfonoyl chloride; 1-Acetyl-5-(chlorosulphonyl)-2-methylindoline; 1-Acetyl-2,3-dihydro-2-methyl-1H-indole-5-sulphonyl chloride; 1-Acetyl-2-methylindoline-5-sulphonyl chloride; 1-acetyl-2-methylindoline-5-sulfonyl chloride

Database IDs

• CAS Number: 841275-78-3
• MDL Number: MFCD07841689
• PubChem SID: 162048036
• PubChem CID: 16227034

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4777888
• LogD (pH = 7.4): 1.4777888
• Log P: 1.4777888
• Molar Refractivity: 65.9595 cm^3
• Polarizability: 26.102077 Å^3
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 112 - 114°C; 143 - 145 °C; 143-145°C
• Hydrophobicity(logP): -0.091

Safety Information

• Storage Condition: Store under N2, Hygroscopic
• Storage Warning: Corrosive/Harmful/Irritant/Moisture Sensitive/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%