[2-(naphthalene-2-sulfonamido)ethoxy]phosphonic acid

• ChemBase ID: 5368
• Molecular Formular: C12H14NO6PS
• Molecular Mass: 331.281421
• Monoisotopic Mass: 331.0279448
• SMILES: c1cc(cc2c1cccc2)S(=O)(=O)NCCOP(=O)(O)O
• Canonical SMILES: OP(=O)(OCCNS(=O)(=O)c1ccc2c(c1)cccc2)O
• InChI: InChI=1S/C12H14NO6PS/c14-20(15,16)19-8-7-13-21(17,18)12-6-5-10-3-1-2-4-11(10)9-12/h1-6,9,13H,7-8H2,(H2,14,15,16)
• InChIKey: FCROUVVWZFPGFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(naphthalene-2-sulfonamido)ethoxy]phosphonic acid
• IUPAC Traditional name: 2-(naphthalene-2-sulfonamido)ethoxyphosphonic acid
• Synonyms: 2-[(2-NAPHTHYLSULFONYL)AMINO]ETHYL DIHYDROGEN PHOSPHATE

Database IDs

• PubChem SID: 160968797; 99444203
• PubChem CID: 11473003

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.5009781
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.4264203
• LogD (pH = 7.4): -2.3137863
• Log P: 0.9787614
• Molar Refractivity: 76.728 cm^3
• Polarizability: 31.736668 Å^3
• Polar Surface Area: 112.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.46
• LOG S: -2.39
• Solubility (Water): 1.35e+00 g/l

DETAILS

DrugBank - DB07732

Drug information: experimental