3-chloro-3H-2,1λ6-benzoxathiole-1,1-dione

• ChemBase ID: 137056
• Molecular Formular: C7H5ClO3S
• Molecular Mass: 204.6308
• Monoisotopic Mass: 203.9647927
• SMILES: c1ccc2c(c1)C(OS2(=O)=O)Cl
• Canonical SMILES: ClC1OS(=O)(=O)c2c1cccc2
• InChI: InChI=1S/C7H5ClO3S/c8-7-5-3-1-2-4-6(5)12(9,10)11-7/h1-4,7H
• InChIKey: LNWUNIOANJTGPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-3H-2,1λ^6-benzoxathiole-1,1-dione
• IUPAC Traditional name: 3-chloro-3H-2,1λ^6-benzoxathiole-1,1-dione
• Synonyms: α-Chloro-α-hydroxy-o-toluenesulfonic acid γ-sultone; α-氯-α-羟基邻甲苯磺酸 γ-磺内酯

Database IDs

• CAS Number: 25595-59-9
• EC Number: 247-122-2
• MDL Number: MFCD00005867
• PubChem SID: 162231321
• PubChem CID: 98353

CALCULATED PROPERTIES

• Acid pKa: 14.062863
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1128747
• LogD (pH = 7.4): 2.1128745
• Log P: 2.1128747
• Molar Refractivity: 44.2849 cm^3
• Polarizability: 18.21291 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114-116 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 99%
• Empirical Formula (Hill Notation): C7H5ClO3S