1-carbamoyl-2,3-dihydro-1H-indole-5-sulfonyl fluoride

• ChemBase ID: 261396
• Molecular Formular: C9H9FN2O3S
• Molecular Mass: 244.2427632
• Monoisotopic Mass: 244.03179138
• SMILES: S(=O)(=O)(c1cc2c(N(C(=O)N)CC2)cc1)F
• Canonical SMILES: NC(=O)N1CCc2c1ccc(c2)S(=O)(=O)F
• InChI: InChI=1S/C9H9FN2O3S/c10-16(14,15)7-1-2-8-6(5-7)3-4-12(8)9(11)13/h1-2,5H,3-4H2,(H2,11,13)
• InChIKey: OSKJQBVEDIRLHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-carbamoyl-2,3-dihydro-1H-indole-5-sulfonyl fluoride
• IUPAC Traditional name: 1-carbamoyl-2,3-dihydroindole-5-sulfonyl fluoride
• Synonyms: 1-carbamoyl-2,3-dihydro-1H-indole-5-sulfonyl fluoride

Database IDs

• MDL Number: MFCD12912874
• PubChem SID: 164317306
• PubChem CID: 45791786

CALCULATED PROPERTIES

• Acid pKa: 16.06211
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.440079
• LogD (pH = 7.4): 0.440079
• Log P: 0.440079
• Molar Refractivity: 55.5824 cm^3
• Polarizability: 21.493889 Å^3
• Polar Surface Area: 80.47 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 218 - 220°C
• Hydrophobicity(logP): 1.152

Product Information

• Purity: 95%