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

• ChemBase ID: 710224
• Molecular Formular: C15H15NO4S3
• Molecular Mass: 369.4789
• Monoisotopic Mass: 369.01632097
• SMILES: S(=O)(=O)(c1cc(C(=O)O)cc(c2cscc2)c1)N1CCSCC1
• Canonical SMILES: OC(=O)c1cc(cc(c1)S(=O)(=O)N1CCSCC1)c1ccsc1
• InChI: InChI=1S/C15H15NO4S3/c17-15(18)13-7-12(11-1-4-22-10-11)8-14(9-13)23(19,20)16-2-5-21-6-3-16/h1,4,7-10H,2-3,5-6H2,(H,17,18)
• InChIKey: WNXNPRQGMKDDEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.663069
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6385575
• LogD (pH = 7.4): -0.846939
• Log P: 2.4730377
• Molar Refractivity: 92.8676 cm^3
• Polarizability: 37.256145 Å^3
• Polar Surface Area: 74.68 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: 3.61
• LOG S: -4.98
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 3