1-[3-(thiomorpholine-4-carbonyl)benzenesulfonyl]azetidin-3-ol

• ChemBase ID: 817584
• Molecular Formular: C14H18N2O4S2
• Molecular Mass: 342.43372
• Monoisotopic Mass: 342.07079907
• SMILES: S(=O)(=O)(N1CC(C1)O)c1cc(C(=O)N2CCSCC2)ccc1
• Canonical SMILES: OC1CN(C1)S(=O)(=O)c1cccc(c1)C(=O)N1CCSCC1
• InChI: InChI=1S/C14H18N2O4S2/c17-12-9-16(10-12)22(19,20)13-3-1-2-11(8-13)14(18)15-4-6-21-7-5-15/h1-3,8,12,17H,4-7,9-10H2
• InChIKey: FSCQBIUQEHNGGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(thiomorpholine-4-carbonyl)benzenesulfonyl]azetidin-3-ol
• IUPAC Traditional name: 1-[3-(thiomorpholine-4-carbonyl)benzenesulfonyl]azetidin-3-ol
• Synonyms: 1-{[3-(thiomorpholin-4-ylcarbonyl)phenyl]sulfonyl}azetidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.692157
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.11608005
• LogD (pH = 7.4): -0.11608
• Log P: -0.11607998
• Molar Refractivity: 86.2347 cm^3
• Polarizability: 33.632347 Å^3
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.66
• LOG S: -2.44
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 2