methyl 4-(chlorosulfonyl)-2-(trifluoromethoxy)benzoate

• ChemBase ID: 241031
• Molecular Formular: C9H6ClF3O5S
• Molecular Mass: 318.6541496
• Monoisotopic Mass: 317.95765663
• SMILES: S(=O)(=O)(c1cc(c(C(=O)OC)cc1)OC(F)(F)F)Cl
• Canonical SMILES: COC(=O)c1ccc(cc1OC(F)(F)F)S(=O)(=O)Cl
• InChI: InChI=1S/C9H6ClF3O5S/c1-17-8(14)6-3-2-5(19(10,15)16)4-7(6)18-9(11,12)13/h2-4H,1H3
• InChIKey: IKEVURCCPQHHLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(chlorosulfonyl)-2-(trifluoromethoxy)benzoate
• IUPAC Traditional name: methyl 4-(chlorosulfonyl)-2-(trifluoromethoxy)benzoate
• Synonyms: methyl 4-(chlorosulfonyl)-2-(trifluoromethoxy)benzoate

Database IDs

• MDL Number: MFCD22578459
• PubChem SID: 164296941
• PubChem CID: 71756688

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.3541374
• LogD (pH = 7.4): 3.3541374
• Log P: 3.3541374
• Molar Refractivity: 55.3478 cm^3
• Polarizability: 23.206188 Å^3
• Polar Surface Area: 69.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.182

Product Information

• Purity: 95%