3-(cyclopropylmethoxy)-4-(4-methanesulfonylphenyl)-5,5-bis(2H3)methyl-2,5-dihydrofuran-2-one

• ChemBase ID: 157651
• Molecular Formular: C17H20O5S
• Molecular Mass: 336.4027
• Monoisotopic Mass: 336.10314474
• SMILES: CC1(C(=C(C(=O)O1)OCC1CC1)c1ccc(cc1)S(=O)(=O)C)C
• Canonical SMILES: O=C1OC(C(=C1OCC1CC1)c1ccc(cc1)S(=O)(=O)C)(C)C
• InChI: InChI=1S/C17H20O5S/c1-17(2)14(12-6-8-13(9-7-12)23(3,19)20)15(16(18)22-17)21-10-11-4-5-11/h6-9,11H,4-5,10H2,1-3H3
• InChIKey: FULAPETWGIGNMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(cyclopropylmethoxy)-4-(4-methanesulfonylphenyl)-5,5-bis(^2H₃)methyl-2,5-dihydrofuran-2-one
• IUPAC Traditional name: 3-(cyclopropylmethoxy)-4-(4-methanesulfonylphenyl)-5,5-bis(^2H₃)methylfuran-2-one
• Synonyms: 3-Cyclopropylmethoxy-4-(4-methanesulfonylphenyl)-5,5-dimethyl-d6-5H-furan-2-one; Firocoxib-(5,5-dimethyl-d6)

Database IDs

• MDL Number: MFCD20264910
• PubChem SID: 162251788
• PubChem CID: 71312575

CALCULATED PROPERTIES

• Acid pKa: 19.68883
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.9647214
• LogD (pH = 7.4): 1.9647214
• Log P: 1.9647214
• Molar Refractivity: 87.3456 cm^3
• Polarizability: 34.57704 Å^3
• Polar Surface Area: 69.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Mass Shift: M+6

Safety Information

• German water hazard class: 3

Product Information

• Grade: VETRANAL™, analytical standard
• Empirical Formula (Hill Notation): C17D6H14O5S

DETAILS

Sigma Aldrich - 35362

Legal Information
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