1-methanesulfonyl-1,2-dihydrospiro[indole-3,4'-piperidine] hydrochloride

• ChemBase ID: 51848
• Molecular Formular: C13H19ClN2O2S
• Molecular Mass: 302.82016
• Monoisotopic Mass: 302.08557654
• SMILES: N1(S(=O)(=O)C)c2c(C3(C1)CCNCC3)cccc2.Cl
• Canonical SMILES: CS(=O)(=O)N1CC2(c3c1cccc3)CCNCC2.Cl
• InChI: InChI=1S/C13H18N2O2S.ClH/c1-18(16,17)15-10-13(6-8-14-9-7-13)11-4-2-3-5-12(11)15;/h2-5,14H,6-10H2,1H3;1H
• InChIKey: SSILBPZKQNIXEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methanesulfonyl-1,2-dihydrospiro[indole-3,4'-piperidine] hydrochloride
• IUPAC Traditional name: 1-methanesulfonyl-2H-spiro[indole-3,4'-piperidine] hydrochloride
• Synonyms: 1-(Methylsulfonyl)spiro[indoline-3,4'-piperidine] hydrochloride

Database IDs

• MDL Number: MFCD09033869
• PubChem SID: 162056611
• PubChem CID: 21956084

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.9841702
• LogD (pH = 7.4): -2.0465884
• Log P: 0.212979
• Molar Refractivity: 71.0474 cm^3
• Polarizability: 28.589863 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%