2-[(1,1-dioxo-1λ6-thian-3-yl)methyl]benzene-1-sulfonamide

• ChemBase ID: 660941
• Molecular Formular: C12H17NO4S2
• Molecular Mass: 303.39768
• Monoisotopic Mass: 303.05990003
• SMILES: S(=O)(=O)(c1c(CC2CS(=O)(=O)CCC2)cccc1)N
• Canonical SMILES: O=S1(=O)CCCC(C1)Cc1ccccc1S(=O)(=O)N
• InChI: InChI=1S/C12H17NO4S2/c13-19(16,17)12-6-2-1-5-11(12)8-10-4-3-7-18(14,15)9-10/h1-2,5-6,10H,3-4,7-9H2,(H2,13,16,17)
• InChIKey: BHJJDOIXMAWCGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1,1-dioxo-1λ^6-thian-3-yl)methyl]benzene-1-sulfonamide
• IUPAC Traditional name: 2-[(1,1-dioxo-1λ^6-thian-3-yl)methyl]benzenesulfonamide
• Synonyms: 2-[(1,1-dioxidotetrahydro-2H-thiopyran-3-yl)methyl]benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.132343
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.4031401
• LogD (pH = 7.4): 0.40243718
• Log P: 0.40314907
• Molar Refractivity: 73.8345 cm^3
• Polarizability: 30.15507 Å^3
• Polar Surface Area: 94.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.09
• LOG S: -1.34
• Polar Surface Area: 94.3 Å^2
• Rotatable Bonds: 3