3,3-dimethyl-2-oxo-2,3-dihydro-1-benzofuran-5-yl methanesulfonate

• ChemBase ID: 157042
• Molecular Formular: C11H12O5S
• Molecular Mass: 256.27498
• Monoisotopic Mass: 256.04054448
• SMILES: CC1(c2cc(ccc2OC1=O)OS(=O)(=O)C)C
• Canonical SMILES: O=C1Oc2c(C1(C)C)cc(cc2)OS(=O)(=O)C
• InChI: InChI=1S/C11H12O5S/c1-11(2)8-6-7(16-17(3,13)14)4-5-9(8)15-10(11)12/h4-6H,1-3H3
• InChIKey: CXWYCAYNZXSHTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-dimethyl-2-oxo-2,3-dihydro-1-benzofuran-5-yl methanesulfonate
• IUPAC Traditional name: 3,3-dimethyl-2-oxo-1-benzofuran-5-yl methanesulfonate
• Synonyms: 3,3-Dimethyl-2-oxo-2,3-dihydrobenzofurane-5-yl methane sulfonate; Methane sulfonic acid 3,3-dimethyl-2-oxo-2,3-dihydrobenzofuran-5-yl ester; Ethofumesate-2-keto; 3,3-二甲基-2-氧-2,3-二氢苯基呋喃-5-基甲烷磺酸酯; 3,3-二甲基-2-氧-2,3-二氢苯基呋喃-5-基甲磺酸酯; 乙氧呋草黄-2-酮

Database IDs

• CAS Number: 26244-33-7
• MDL Number: MFCD01632378
• PubChem SID: 24860584; 162251179
• PubChem CID: 590774

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6429012
• LogD (pH = 7.4): 1.6429012
• Log P: 1.6429012
• Molar Refractivity: 59.6632 cm^3
• Polarizability: 24.479317 Å^3
• Polar Surface Area: 69.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Nature polluting (N)
• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 51/53
• Safety Statements: 61
• Personal Protective Equipment: Eyeshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Grade: PESTANAL®, analytical standard

DETAILS

Sigma Aldrich - 33888

Legal Information
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