5-formamidonaphthalene-1-sulfonyl chloride

• ChemBase ID: 169366
• Molecular Formular: C11H8ClNO3S
• Molecular Mass: 269.70412
• Monoisotopic Mass: 268.9913418
• SMILES: c1ccc2c(c1S(=O)(=O)Cl)cccc2NC=O
• Canonical SMILES: O=CNc1cccc2c1cccc2S(=O)(=O)Cl
• InChI: InChI=1S/C11H8ClNO3S/c12-17(15,16)11-6-2-3-8-9(11)4-1-5-10(8)13-7-14/h1-7H,(H,13,14)
• InChIKey: CINVSSZEEOERHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-formamidonaphthalene-1-sulfonyl chloride
• IUPAC Traditional name: 5-formamidonaphthalene-1-sulfonyl chloride
• Synonyms: 5-(Formylamino)-1-naphthalenesulfonyl Chloride

Database IDs

• CAS Number: 680618-20-6
• PubChem SID: 162263498
• PubChem CID: 2759207

CALCULATED PROPERTIES

• Acid pKa: 14.303915
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0980372
• LogD (pH = 7.4): 2.0980372
• Log P: 2.0980372
• Molar Refractivity: 67.0749 cm^3
• Polarizability: 26.90895 Å^3
• Polar Surface Area: 63.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - F696500

Used for the preparation of bicyclic sulfonamides as modulators of voltage gated ion channels.