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

• ChemBase ID: 276186
• Molecular Formular: C11H12ClNO3S
• Molecular Mass: 273.73588
• Monoisotopic Mass: 273.02264193
• SMILES: S(=O)(=O)(c1cc2N(C(=O)CC)CCc2cc1)Cl
• Canonical SMILES: CCC(=O)N1CCc2c1cc(cc2)S(=O)(=O)Cl
• InChI: InChI=1S/C11H12ClNO3S/c1-2-11(14)13-6-5-8-3-4-9(7-10(8)13)17(12,15)16/h3-4,7H,2,5-6H2,1H3
• InChIKey: UITHMKQIOWXCBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19382067
• PubChem SID: 164332096
• PubChem CID: 54594048

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7617496
• LogD (pH = 7.4): 1.7617496
• Log P: 1.7617496
• Molar Refractivity: 66.1676 cm^3
• Polarizability: 26.10233 Å^3
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.081

Product Information

• Purity: 95%