4-carbamoyl-3-(trifluoromethoxy)benzene-1-sulfonyl chloride

• ChemBase ID: 241032
• Molecular Formular: C8H5ClF3NO4S
• Molecular Mass: 303.6428096
• Monoisotopic Mass: 302.95799099
• SMILES: S(=O)(=O)(c1cc(c(C(=O)N)cc1)OC(F)(F)F)Cl
• Canonical SMILES: NC(=O)c1ccc(cc1OC(F)(F)F)S(=O)(=O)Cl
• InChI: InChI=1S/C8H5ClF3NO4S/c9-18(15,16)4-1-2-5(7(13)14)6(3-4)17-8(10,11)12/h1-3H,(H2,13,14)
• InChIKey: NFBCPLUCNAZSGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-carbamoyl-3-(trifluoromethoxy)benzene-1-sulfonyl chloride
• IUPAC Traditional name: 4-carbamoyl-3-(trifluoromethoxy)benzenesulfonyl chloride
• Synonyms: 4-carbamoyl-3-(trifluoromethoxy)benzene-1-sulfonyl chloride

Database IDs

• MDL Number: MFCD22578460
• PubChem SID: 164296942
• PubChem CID: 71756689

CALCULATED PROPERTIES

• Acid pKa: 12.333645
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2013009
• LogD (pH = 7.4): 2.2013052
• Log P: 2.2013006
• Molar Refractivity: 52.4009 cm^3
• Polarizability: 21.65286 Å^3
• Polar Surface Area: 86.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.097

Product Information

• Purity: 95%