4-[(2,2,2-trifluoroethyl)carbamoyl]benzene-1-sulfonyl chloride

• ChemBase ID: 240395
• Molecular Formular: C9H7ClF3NO3S
• Molecular Mass: 301.6699896
• Monoisotopic Mass: 300.97872643
• SMILES: S(=O)(=O)(c1ccc(C(=O)NCC(F)(F)F)cc1)Cl
• Canonical SMILES: O=C(c1ccc(cc1)S(=O)(=O)Cl)NCC(F)(F)F
• InChI: InChI=1S/C9H7ClF3NO3S/c10-18(16,17)7-3-1-6(2-4-7)8(15)14-5-9(11,12)13/h1-4H,5H2,(H,14,15)
• InChIKey: JWZWFJOHGFBUEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2,2,2-trifluoroethyl)carbamoyl]benzene-1-sulfonyl chloride
• IUPAC Traditional name: 4-[(2,2,2-trifluoroethyl)carbamoyl]benzenesulfonyl chloride
• Synonyms: 4-{[(2,2,2-trifluoroethyl)amino]carbonyl}benzenesulfonyl chloride

Database IDs

• MDL Number: MFCD06655226
• PubChem SID: 164296305
• PubChem CID: 4868400

CALCULATED PROPERTIES

• Acid pKa: 13.701729
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9489614
• LogD (pH = 7.4): 1.9489613
• Log P: 1.9489615
• Molar Refractivity: 59.6774 cm^3
• Polarizability: 22.626747 Å^3
• Polar Surface Area: 63.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C
• Hydrophobicity(logP): 0.177

Product Information

• Purity: 95%