1-acetyl-1H-indole-5-sulfonyl chloride

• ChemBase ID: 802261
• Molecular Formular: C10H8ClNO3S
• Molecular Mass: 257.69342
• Monoisotopic Mass: 256.9913418
• SMILES: c1cc2cc(ccc2n1C(=O)C)S(=O)(=O)Cl
• Canonical SMILES: CC(=O)n1ccc2c1ccc(c2)S(=O)(=O)Cl
• InChI: InChI=1S/C10H8ClNO3S/c1-7(13)12-5-4-8-6-9(16(11,14)15)2-3-10(8)12/h2-6H,1H3
• InChIKey: QTFQCJWSPDAXTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-acetyl-1H-indole-5-sulfonyl chloride
• IUPAC Traditional name: 1-acetylindole-5-sulfonyl chloride
• Synonyms: 1-ACETYL-1H-INDOLE-5-SULFONYL CHLORIDE

Database IDs

• CAS Number: 303019-19-4

CALCULATED PROPERTIES

• Acid pKa: 19.989326
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.33812
• LogD (pH = 7.4): 1.33812
• Log P: 1.33812
• Molar Refractivity: 60.609 cm^3
• Polarizability: 25.317802 Å^3
• Polar Surface Area: 56.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%