2,3-dihydro-1H-inden-2-yl 4-methylbenzene-1-sulfonate

• ChemBase ID: 302310
• Molecular Formular: C16H16O3S
• Molecular Mass: 288.36144
• Monoisotopic Mass: 288.08201537
• SMILES: Cc1ccc(cc1)S(=O)(=O)OC1Cc2ccccc2C1
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)OC1Cc2c(C1)cccc2
• InChI: InChI=1S/C16H16O3S/c1-12-6-8-16(9-7-12)20(17,18)19-15-10-13-4-2-3-5-14(13)11-15/h2-9,15H,10-11H2,1H3
• InChIKey: QUYCPYFNAZEWOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dihydro-1H-inden-2-yl 4-methylbenzene-1-sulfonate
• IUPAC Traditional name: 2,3-dihydro-1H-inden-2-yl 4-methylbenzenesulfonate
• Synonyms: 2-Indanyl p-toluenesulfonate; 2-茚满基 对甲苯磺酸盐

Database IDs

• CAS Number: 17783-69-6
• MDL Number: MFCD00082747
• Beilstein Number: 2147482

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.1583247
• LogD (pH = 7.4): 4.1583247
• Log P: 4.1583247
• Molar Refractivity: 78.5514 cm^3
• Polarizability: 31.298615 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118-121°C

Safety Information

• Storage Warning: Moisture Sensitive
• TSCA Listed: 否

Product Information

• Purity: 98+%