1-ethyl-2-methyl-1H-indole-3-sulfonyl chloride

• ChemBase ID: 286296
• Molecular Formular: C11H12ClNO2S
• Molecular Mass: 257.73648
• Monoisotopic Mass: 257.02772731
• SMILES: c1(S(=O)(=O)Cl)c(n(c2c1cccc2)CC)C
• Canonical SMILES: CCn1c2ccccc2c(c1C)S(=O)(=O)Cl
• InChI: InChI=1S/C11H12ClNO2S/c1-3-13-8(2)11(16(12,14)15)9-6-4-5-7-10(9)13/h4-7H,3H2,1-2H3
• InChIKey: CLCNUIJWGFRDNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-2-methyl-1H-indole-3-sulfonyl chloride
• IUPAC Traditional name: 1-ethyl-2-methylindole-3-sulfonyl chloride
• Synonyms: 1-ethyl-2-methyl-1H-indole-3-sulfonyl chloride

Database IDs

• MDL Number: MFCD21602764
• PubChem SID: 180671827
• PubChem CID: 73994840

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7983563
• LogD (pH = 7.4): 2.7983563
• Log P: 2.7983563
• Molar Refractivity: 66.1337 cm^3
• Polarizability: 26.92495 Å^3
• Polar Surface Area: 39.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.654

Product Information

• Purity: 95%