2,3-dihydro-1-benzofuran-2-ylmethyl 4-methylbenzene-1-sulfonate

• ChemBase ID: 77146
• Molecular Formular: C16H16O4S
• Molecular Mass: 304.36084
• Monoisotopic Mass: 304.07692999
• SMILES: O1c2ccccc2CC1COS(=O)(=O)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)OCC1Cc2c(O1)cccc2
• InChI: InChI=1S/C16H16O4S/c1-12-6-8-15(9-7-12)21(17,18)19-11-14-10-13-4-2-3-5-16(13)20-14/h2-9,14H,10-11H2,1H3
• InChIKey: JQUXYELOVDQVSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dihydro-1-benzofuran-2-ylmethyl 4-methylbenzene-1-sulfonate
• IUPAC Traditional name: 2,3-dihydro-1-benzofuran-2-ylmethyl 4-methylbenzenesulfonate
• Synonyms: 2,3-dihydro-1-benzofuran-2-ylmethyl 4-methylbenzenesulfonate; (2,3-Dihydrobenzo[b]furan-2-yl)methyl 4-methylbenzenesulphonate; (2,3-Dihydrobenzo[b]furan-2-yl)methyl toluene-4-sulphonate

Database IDs

• CAS Number: 94709-25-8
• MDL Number: MFCD06797505
• PubChem SID: 162042020
• PubChem CID: 14099474

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.78924
• LogD (pH = 7.4): 3.78924
• Log P: 3.78924
• Molar Refractivity: 79.736 cm^3
• Polarizability: 31.985706 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 71.5-73.5°C

Safety Information

• Storage Warning: Harmful/Irritant

Product Information

• Purity: 97%