methyl 3-(chlorosulfonyl)-2,6-difluorobenzoate

• ChemBase ID: 283006
• Molecular Formular: C8H5ClF2O4S
• Molecular Mass: 270.6377064
• Monoisotopic Mass: 269.95651376
• SMILES: S(=O)(=O)(c1c(c(C(=O)OC)c(cc1)F)F)Cl
• Canonical SMILES: COC(=O)c1c(F)ccc(c1F)S(=O)(=O)Cl
• InChI: InChI=1S/C8H5ClF2O4S/c1-15-8(12)6-4(10)2-3-5(7(6)11)16(9,13)14/h2-3H,1H3
• InChIKey: NAXLQYYVFBACFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(chlorosulfonyl)-2,6-difluorobenzoate
• IUPAC Traditional name: methyl 3-(chlorosulfonyl)-2,6-difluorobenzoate
• Synonyms: methyl 3-(chlorosulfonyl)-2,6-difluorobenzoate

Database IDs

• MDL Number: MFCD12169496
• PubChem SID: 180668537
• PubChem CID: 43436765

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2084296
• LogD (pH = 7.4): 2.2084296
• Log P: 2.2084296
• Molar Refractivity: 52.7103 cm^3
• Polarizability: 20.633343 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.455

Product Information

• Purity: 95%