3,3-dimethyl-2,3-dihydro-1-benzofuran-5-yl ethane-1-sulfonate

• ChemBase ID: 157096
• Molecular Formular: C12H16O4S
• Molecular Mass: 256.31804
• Monoisotopic Mass: 256.07692999
• SMILES: CCS(=O)(=O)Oc1ccc2c(c1)C(CO2)(C)C
• Canonical SMILES: CCS(=O)(=O)Oc1ccc2c(c1)C(C)(C)CO2
• InChI: InChI=1S/C12H16O4S/c1-4-17(13,14)16-9-5-6-11-10(7-9)12(2,3)8-15-11/h5-7H,4,8H2,1-3H3
• InChIKey: QGQSRQPXXMTJCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-dimethyl-2,3-dihydro-1-benzofuran-5-yl ethane-1-sulfonate
• IUPAC Traditional name: 3,3-dimethyl-2H-1-benzofuran-5-yl ethanesulfonate
• Synonyms: Benfuresate; 呋草黄

Database IDs

• CAS Number: 68505-69-1
• EC Number: 270-925-4
• MDL Number: MFCD01728672
• PubChem SID: 24869762; 162251233
• PubChem CID: 3034378

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2097337
• LogD (pH = 7.4): 2.2097337
• Log P: 2.2097337
• Molar Refractivity: 64.3063 cm^3
• Polarizability: 26.115992 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: KI7372000
• German water hazard class: 1
• Risk Statements: 52/53
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C12H16O4S

DETAILS

Sigma Aldrich - 31637

Legal Information
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