3-(morpholine-4-sulfonyl)-5-(thiophen-3-yl)benzoic acid

• ChemBase ID: 509839
• Molecular Formular: C15H15NO5S2
• Molecular Mass: 353.4133
• Monoisotopic Mass: 353.03916459
• SMILES: S(=O)(=O)(c1cc(C(=O)O)cc(c2cscc2)c1)N1CCOCC1
• Canonical SMILES: OC(=O)c1cc(cc(c1)S(=O)(=O)N1CCOCC1)c1ccsc1
• InChI: InChI=1S/C15H15NO5S2/c17-15(18)13-7-12(11-1-6-22-10-11)8-14(9-13)23(19,20)16-2-4-21-5-3-16/h1,6-10H,2-5H2,(H,17,18)
• InChIKey: WJBISSWLSBFCME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(morpholine-4-sulfonyl)-5-(thiophen-3-yl)benzoic acid
• IUPAC Traditional name: 3-(morpholine-4-sulfonyl)-5-(thiophen-3-yl)benzoic acid
• Synonyms: 3-(morpholin-4-ylsulfonyl)-5-(3-thienyl)benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6630132
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.05884434
• LogD (pH = 7.4): -1.4266196
• Log P: 1.8933785
• Molar Refractivity: 86.582 cm^3
• Polarizability: 34.914276 Å^3
• Polar Surface Area: 83.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.76
• LOG S: -4.13
• Polar Surface Area: 83.91 Å^2
• Rotatable Bonds: 3