2-(1,1,3-trioxo-2,3-dihydro-1λ6,2-benzothiazol-2-yl)ethane-1-sulfonyl fluoride

• ChemBase ID: 252049
• Molecular Formular: C9H8FNO5S2
• Molecular Mass: 293.2919232
• Monoisotopic Mass: 292.98279258
• SMILES: S1(=O)(=O)N(C(=O)c2c1cccc2)CCS(=O)(=O)F
• Canonical SMILES: O=C1c2ccccc2S(=O)(=O)N1CCS(=O)(=O)F
• InChI: InChI=1S/C9H8FNO5S2/c10-17(13,14)6-5-11-9(12)7-3-1-2-4-8(7)18(11,15)16/h1-4H,5-6H2
• InChIKey: MEIBQVWCFSZNOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,1,3-trioxo-2,3-dihydro-1λ^6,2-benzothiazol-2-yl)ethane-1-sulfonyl fluoride
• IUPAC Traditional name: 2-(1,1,3-trioxo-1λ^6,2-benzothiazol-2-yl)ethanesulfonyl fluoride
• Synonyms: 2-(1,1-dioxido-3-oxo-1,2-benzisothiazol-2(3H)-yl)ethanesulfonyl fluoride

Database IDs

• MDL Number: MFCD07850237
• PubChem SID: 164307959
• PubChem CID: 16227081

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.17058735
• LogD (pH = 7.4): 0.17058735
• Log P: 0.17058735
• Molar Refractivity: 60.914 cm^3
• Polarizability: 24.501799 Å^3
• Polar Surface Area: 88.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.559

Product Information

• Purity: 95%