4-(3-methanesulfonylpropoxy)-2,3-dihydro-1H-inden-1-ol

• ChemBase ID: 280710
• Molecular Formular: C13H18O4S
• Molecular Mass: 270.34462
• Monoisotopic Mass: 270.09258006
• SMILES: S(=O)(=O)(CCCOc1c2c(C(CC2)O)ccc1)C
• Canonical SMILES: OC1CCc2c1cccc2OCCCS(=O)(=O)C
• InChI: InChI=1S/C13H18O4S/c1-18(15,16)9-3-8-17-13-5-2-4-10-11(13)6-7-12(10)14/h2,4-5,12,14H,3,6-9H2,1H3
• InChIKey: FBWSGDGJFXBFAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-methanesulfonylpropoxy)-2,3-dihydro-1H-inden-1-ol
• IUPAC Traditional name: 4-(3-methanesulfonylpropoxy)-2,3-dihydro-1H-inden-1-ol
• Synonyms: 4-(3-methanesulfonylpropoxy)-2,3-dihydro-1H-inden-1-ol

Database IDs

• MDL Number: MFCD18546433
• PubChem SID: 180666241
• PubChem CID: 54595363

CALCULATED PROPERTIES

• Log P: 0.3321013
• Molar Refractivity: 70.2643 cm^3
• Polarizability: 27.903429 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 14.422289
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.3321013
• LogD (pH = 7.4): 0.33210126

PROPERTIES

Physical Property

• Melting Point: 77 - 79°C
• Hydrophobicity(logP): 0.522

Product Information

• Purity: 95%