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

• ChemBase ID: 276184
• Molecular Formular: C12H12ClNO3S
• Molecular Mass: 285.74658
• Monoisotopic Mass: 285.02264193
• SMILES: N1(C(=O)C2CC2)c2cc(S(=O)(=O)Cl)ccc2CC1
• Canonical SMILES: O=C(N1CCc2c1cc(cc2)S(=O)(=O)Cl)C1CC1
• InChI: InChI=1S/C12H12ClNO3S/c13-18(16,17)10-4-3-8-5-6-14(11(8)7-10)12(15)9-1-2-9/h3-4,7,9H,1-2,5-6H2
• InChIKey: BRALMLGAKSIYOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19382066
• PubChem SID: 164332094
• PubChem CID: 54594046

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.84101
• LogD (pH = 7.4): 1.84101
• Log P: 1.84101
• Molar Refractivity: 68.9399 cm^3
• Polarizability: 27.218555 Å^3
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.026

Product Information

• Purity: 95%