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

• ChemBase ID: 236278
• Molecular Formular: C9H10ClNO2S
• Molecular Mass: 231.6992
• Monoisotopic Mass: 231.01207725
• SMILES: S(=O)(=O)(c1cc2N(CCc2cc1)C)Cl
• Canonical SMILES: CN1CCc2c1cc(cc2)S(=O)(=O)Cl
• InChI: InChI=1S/C9H10ClNO2S/c1-11-5-4-7-2-3-8(6-9(7)11)14(10,12)13/h2-3,6H,4-5H2,1H3
• InChIKey: ORDYBOFQRJTHRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19200121
• PubChem SID: 164292188
• PubChem CID: 55279539

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0674582
• LogD (pH = 7.4): 2.0674808
• Log P: 2.0674813
• Molar Refractivity: 57.9904 cm^3
• Polarizability: 22.260933 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 62 - 64°C
• Hydrophobicity(logP): 0.59

Product Information

• Purity: 95%