{2-[4-(trifluoromethoxy)benzenesulfonamido]ethoxy}phosphonic acid

• ChemBase ID: 5384
• Molecular Formular: C9H11F3NO7PS
• Molecular Mass: 365.2201106
• Monoisotopic Mass: 364.99459399
• SMILES: c1(ccc(cc1)S(=O)(=O)NCCOP(=O)(O)O)OC(F)(F)F
• Canonical SMILES: FC(Oc1ccc(cc1)S(=O)(=O)NCCOP(=O)(O)O)(F)F
• InChI: InChI=1S/C9H11F3NO7PS/c10-9(11,12)20-7-1-3-8(4-2-7)22(17,18)13-5-6-19-21(14,15)16/h1-4,13H,5-6H2,(H2,14,15,16)
• InChIKey: JDDKDMFCTOZVCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[4-(trifluoromethoxy)benzenesulfonamido]ethoxy}phosphonic acid
• IUPAC Traditional name: 2-[4-(trifluoromethoxy)benzenesulfonamido]ethoxyphosphonic acid
• Synonyms: 2-({[4-(TRIFLUOROMETHOXY)PHENYL]SULFONYL}AMINO)ETHYL DIHYDROGEN PHOSPHATE

Database IDs

• PubChem SID: 160968813; 99444219
• PubChem CID: 16122526

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.5009782
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.9847814
• LogD (pH = 7.4): -1.8718259
• Log P: 1.4203962
• Molar Refractivity: 63.3481 cm^3
• Polarizability: 26.756723 Å^3
• Polar Surface Area: 122.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.77
• LOG S: -2.02
• Solubility (Water): 3.45e+00 g/l

DETAILS

DrugBank - DB07748

Drug information: experimental