amino(naphthalen-2-yl)-$l^{4}-sulfanediol

• ChemBase ID: 104103
• Molecular Formular: C10H11NO2S
• Molecular Mass: 209.26484
• Monoisotopic Mass: 209.0510496
• SMILES: NS(O)(O)c1ccc2ccccc2c1
• Canonical SMILES: NS(c1ccc2c(c1)cccc2)(O)O
• InChI: InChI=1S/C10H11NO2S/c11-14(12,13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7,12-13H,11H2
• InChIKey: BETNDOIDTQSERV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: amino(naphthalen-2-yl)-$l^{4}-sulfanediol
• IUPAC Traditional name: amino(naphthalen-2-yl)-$l^{4}-sulfanediol
• Synonyms: W-5; N-(6-AMINOHEXYL)-2-NAPHTHALENESULFONAMIDE

Database IDs

• CAS Number: 35517-14-7
• PubChem SID: 162091410
• PubChem CID: 44134534

CALCULATED PROPERTIES

• Acid pKa: 13.849402
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.4145045
• LogD (pH = 7.4): -0.43762892
• Log P: 1.6803646
• Molar Refractivity: 58.0936 cm^3
• Polarizability: 24.387793 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 02154745

Hydrochloride

REFERENCES

• Hidaka, H., et al., Proc Nat. Acad. Sci. USA, 78: 4354, (1981).