5-hydroxynaphthalene-1-sulfonamide

• ChemBase ID: 5759
• Molecular Formular: C10H9NO3S
• Molecular Mass: 223.24836
• Monoisotopic Mass: 223.03031415
• SMILES: NS(=O)(=O)c1cccc2c(O)cccc12
• Canonical SMILES: Oc1cccc2c1cccc2S(=O)(=O)N
• InChI: InChI=1S/C10H9NO3S/c11-15(13,14)10-6-2-3-7-8(10)4-1-5-9(7)12/h1-6,12H,(H2,11,13,14)
• InChIKey: NFVBVKHGDDDCEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxynaphthalene-1-sulfonamide
• IUPAC Traditional name: 5-hydroxynaphthalene-1-sulfonamide
• Synonyms: 5-hydroxynaphthalene-1-sulfonamide

Database IDs

• PubChem SID: 99444603; 160969186
• PubChem CID: 87031

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.332896
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2651263
• LogD (pH = 7.4): 1.2603067
• Log P: 1.265188
• Molar Refractivity: 56.647 cm^3
• Polarizability: 23.711744 Å^3
• Polar Surface Area: 80.39 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.25
• LOG S: -2.16
• Solubility (Water): 1.55e+00 g/l

DETAILS

DrugBank - DB08132

Drug information: experimental